NP-MRD: Showing NP-Card for 2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid (NP0163728)

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Record Information

Version

2.0

Created at

2022-09-02 22:26:52 UTC

Updated at

2022-09-02 22:26:52 UTC

NP-MRD ID

NP0163728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid

Description

2-({[(2-{[3,4-Dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy](hydroxy)phosphoryl}[hydroxy({[methyl(12-methyltridecyl)amino]oxy})phosphoryl]amino)ethanimidic acid belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. 2-({[(2-{[3,4-Dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy](hydroxy)phosphoryl}[hydroxy({[methyl(12-methyltridecyl)amino]oxy})phosphoryl]amino)ethanimidic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510082D          

 55 57  0  0  0  0            999 V2000
    6.9275  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420  -12.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0709  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3577  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0722  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2156  -13.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2156  -12.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9301  -14.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6446  -13.7179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0571  -14.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2321  -13.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3590  -13.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3590  -12.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6446  -12.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9301  -12.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6446  -11.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0735  -13.7179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6610  -14.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4860  -13.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880  -14.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5024  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5887  -12.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9756  -12.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956  -12.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7312  -11.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8081  -13.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2561  -14.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276  -14.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2123  -15.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3838  -15.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1375  -16.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0512  -17.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2443  -17.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9087  -18.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8318  -16.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0113  -16.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6643  -17.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4489  -17.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0620  -17.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8905  -18.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5036  -19.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1059  -18.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4928  -18.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7082  -18.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6286  -13.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9642  -14.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  2  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
   13.1305   -2.9778   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -2.2816    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599   -1.4746    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668   -1.3988    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9607   -0.3822   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    0.4674    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751   -0.3436    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    0.5852    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    1.6284   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670    2.5080   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    2.0362   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.9235    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    0.6945   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    1.9105    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.7122   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    1.5717   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.7378    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    0.3275    0.5369 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.8613   -0.0589   -0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.0406    1.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    1.5886    1.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    2.8609    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    2.8336    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    1.6495    3.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.8857    2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    1.1432    1.8902 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.2714    2.0697    3.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654   -0.4195    2.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.2947    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.7080   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4584   -0.4412   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -1.4259    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619   -1.5123    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9218   -1.2764    1.7398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6263   -2.1412    0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9398   -1.6499    0.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7874   -2.2694   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0387   -1.8303   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8722   -2.4218   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4020   -3.4952   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1555   -4.0454   -2.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1470   -3.9118   -1.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3685   -3.3107   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1935   -3.7357   -0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7545   -0.1644    0.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8162    0.5640    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4469    0.0814    1.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6384    0.9671    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956   -0.4123   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.4406   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767   -0.8779   -2.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145    0.7443   -2.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5400    1.3705   -3.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.6378   -1.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8476    2.6065   -0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6163   -3.9727   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525   -3.0843   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6692   -2.3896   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3802   -3.0195    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3961   -2.2169    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6524   -0.8733    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   -0.8116   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970   -2.0977    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826   -0.8598    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9070   -0.8385   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8258    0.2857   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8201    0.9895    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688    1.1871   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085   -0.9083   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -1.0828    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245    0.0319    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6396    1.1572    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573    2.2962   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    1.2117   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476    3.4451   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    3.0020    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.8354   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.9829   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -0.0662   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    1.1037    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.1857    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.3916   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    2.7861   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    2.1958    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.2185   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.9437   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.5356   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -1.7325    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    3.1444    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    3.6537    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.0075    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.3773    3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -1.0811    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    0.3155   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819   -0.9503    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370   -2.5948    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2492   -1.5754    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3616   -1.7679    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4334   -0.9849    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8669   -2.0719   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7824   -4.7211   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2805    1.1070    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7978    0.5653    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812    1.4780    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5429   -1.8790   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -2.2849   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1890   -0.5785   -3.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    0.3692   -3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730    2.3253   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.1428   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    3.1075   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 18 17  1  6
 18 20  1  0
 18 19  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 28  1  1
 26 27  2  0
 26 29  1  0
 29 30  1  0
 30 54  1  0
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 49 31  2  0
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 34 35  1  0
 35 36  1  0
 36 45  1  0
 45 46  1  0
 45 47  1  0
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 36 37  1  0
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 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
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 43 44  2  0
 31 30  1  0
 47 34  1  0
 43 37  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
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  4 63  1  0
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 16 87  1  0
 20 88  1  0
 22 89  1  0
 22 90  1  0
 24 91  1  0
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 28 93  1  0
 30 94  1  6
 54111  1  6
 55112  1  0
 52109  1  6
 53110  1  0
 50106  1  0
 50107  1  0
 51108  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  1
 36 98  1  1
 45102  1  6
 46103  1  0
 47104  1  1
 48105  1  0
 38 99  1  0
 39100  1  0
 42101  1  0
M  END


  Mrv1533004241510082D          

 55 57  0  0  0  0            999 V2000
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    7.6420  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420  -12.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0709  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4998  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0722  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011  -14.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2156  -13.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2321  -13.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3590  -12.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9301  -12.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6446  -11.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0735  -13.7179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6610  -14.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4860  -13.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880  -14.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5024  -13.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5887  -12.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9756  -12.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956  -12.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7312  -11.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8081  -13.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2561  -14.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276  -14.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2123  -15.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3838  -15.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1375  -16.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2443  -17.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9087  -18.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8318  -16.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0113  -16.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6643  -17.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4489  -17.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0620  -17.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8905  -18.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5036  -19.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1059  -18.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4928  -18.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7082  -18.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6286  -13.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9642  -14.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  2  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCN(C)OP(O)(=O)N(CC(N)=O)P(O)(=O)OC1C(O)C(O)C(CO)=C1OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H57N5O16P2/c1-20(2)13-11-9-7-5-4-6-8-10-12-15-35(3)53-55(48,49)37(17-23(33)39)54(46,47)52-30-27(43)25(41)21(18-38)29(30)50-19-22-26(42)28(44)31(51-22)36-16-14-24(40)34-32(36)45/h14,16,20,22,25-28,30-31,38,41-44H,4-13,15,17-19H2,1-3H3,(H2,33,39)(H,46,47)(H,48,49)(H,34,40,45)

> <INCHI_KEY>
MTKDUTOCKQTOED-UHFFFAOYSA-N

> <FORMULA>
C32H57N5O16P2

> <MOLECULAR_WEIGHT>
829.775

> <EXACT_MASS>
829.327554771

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.16489815357764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(carbamoylmethyl)({[(2-{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy](hydroxy)phosphoryl})amino]({[methyl(12-methyltridecyl)amino]oxy})phosphinic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-2.5201035784161543

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.3206845883204283

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4873886583383529

> <JCHEM_PKA_STRONGEST_BASIC>
1.9328751465812242

> <JCHEM_POLAR_SURFACE_AREA>
311.6499999999999

> <JCHEM_REFRACTIVITY>
194.21990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(carbamoylmethyl)[(2-{[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl]amino[methyl(12-methyltridecyl)amino]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.931 -26.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.265 -25.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.265 -24.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.599 -26.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.932 -25.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.266 -26.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.600 -25.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.933 -26.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.267 -25.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.601 -26.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.934 -25.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.268 -26.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.602 -25.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.935 -26.377   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      30.269 -25.607   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      30.269 -24.067   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.603 -26.377   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      32.937 -25.607   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      33.707 -26.941   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.167 -24.273   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      34.270 -24.837   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      34.270 -23.297   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.937 -22.527   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.603 -23.297   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      32.937 -20.987   0.000  0.00  0.00           N+0
HETATM   26  P   UNK     0      35.604 -25.607   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      34.834 -26.941   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      36.374 -24.273   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      36.938 -26.377   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      38.271 -25.607   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.432 -24.075   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.288 -23.045   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.939 -23.755   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      40.565 -22.348   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      40.709 -25.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.678 -26.233   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      39.998 -27.740   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      41.463 -28.215   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.783 -29.722   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      43.190 -30.348   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      43.029 -31.880   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.523 -32.200   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      40.896 -33.607   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      40.753 -30.866   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      39.221 -30.705   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      44.173 -32.910   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      45.638 -32.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.782 -33.465   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      46.462 -34.971   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      47.607 -36.002   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      44.998 -35.447   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      43.853 -34.417   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      42.389 -34.892   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      42.240 -25.250   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      42.866 -26.657   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   54                                                  
CONECT   36   35   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   39   45                                                  
CONECT   45   44                                                            
CONECT   46   41   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46   53                                                  
CONECT   53   52                                                            
CONECT   54   35   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-({[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy](hydroxy)phosphoryl}[hydroxy({[methyl(12-methyltridecyl)amino]oxy})phosphoryl]amino)ethanimidate	Generator

Chemical Formula

C₃₂H₅₇N₅O₁₆P₂

Average Mass

829.7750 Da

Monoisotopic Mass

829.32755 Da

IUPAC Name

[(carbamoylmethyl)({[(2-{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy](hydroxy)phosphoryl})amino]({[methyl(12-methyltridecyl)amino]oxy})phosphinic acid

Traditional Name

(carbamoylmethyl)[(2-{[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl]amino[methyl(12-methyltridecyl)amino]oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCN(C)OP(O)(=O)N(CC(N)=O)P(O)(=O)OC1C(O)C(O)C(CO)=C1OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C32H57N5O16P2/c1-20(2)13-11-9-7-5-4-6-8-10-12-15-35(3)53-55(48,49)37(17-23(33)39)54(46,47)52-30-27(43)25(41)21(18-38)29(30)50-19-22-26(42)28(44)31(51-22)36-16-14-24(40)34-32(36)45/h14,16,20,22,25-28,30-31,38,41-44H,4-13,15,17-19H2,1-3H3,(H2,33,39)(H,46,47)(H,48,49)(H,34,40,45)

InChI Key

MTKDUTOCKQTOED-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Alpha-amino acid or derivatives
Pyrimidone
Cyclitol or derivatives
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Carboxamide group
Lactam
Primary carboxylic acid amide
Urea
Secondary alcohol
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Primary alcohol
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.13	ALOGPS
logP	-2.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	0.49	ChemAxon
pKa (Strongest Basic)	1.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	311.65 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.22 m³·mol⁻¹	ChemAxon
Polarizability	83.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10440507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid (NP0163728)

MOL for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

3D MOL for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

3D SDF for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

3D-SDF for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

PDB for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

3D PDB for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

SMILES for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

INCHI for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

Structure for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)

3D Structure for NP0163728 (2-{[(2-{[3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)oxy(hydroxy)phosphoryl][hydroxy([methyl(12-methyltridecyl)amino]oxy)phosphoryl]amino}ethanimidic acid)