NP-MRD: Showing NP-Card for Nicotinic acid dinucleotide (NP0062868)

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Record Information

Version

2.0

Created at

2022-04-28 07:24:46 UTC

Updated at

2022-04-28 07:24:47 UTC

NP-MRD ID

NP0062868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nicotinic acid dinucleotide

Description

Nicotinic acid dinucleotide is found in Escherichia coli.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209242D          

 44 48  0  0  1  0            999 V2000
    2.7873   -6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -6.1818    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.8088   -6.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -5.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -6.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -5.2257    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.7030   -4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -5.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -7.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4623   -6.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3761   -5.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -7.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9304   -6.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -7.9769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1848   -8.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -8.5900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3642   -8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -9.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -9.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -9.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -9.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753   -9.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782   -8.0754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
 15 26  1  0  0  0  0
 10 26  1  0  0  0  0
  6 27  1  1  0  0  0
  1 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  2  36   1  44  -1
M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   11.6155    0.2070    1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    0.8362    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4366    2.1469    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3384    2.6956   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334    1.9625   -0.5292 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    0.6745   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3227    0.0852    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914   -1.2140    0.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7562   -1.4258    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -0.2162   -0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.1370   -0.9816 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1053   -0.4574    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.1445   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512   -0.0426    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.4831    0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -1.7849    1.1374 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.8358   -3.2495    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.9634    2.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -1.3002   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -1.7665   -0.0096 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.6998   -3.2074   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -1.5018    1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.7996   -0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.7658   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -1.3772   -0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2600   -0.1361   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -0.1348    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2251    0.8467    0.2345 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.8785    2.1308    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014    3.2122    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9326    2.8679   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    1.5656   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5799    1.2039   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8405   -0.0118   -1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4959    2.1920   -1.4039 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.4098    0.5028   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -1.5127    0.8140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9266   -1.8801    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -2.3037   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5645   -2.2959   -1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.5359   -0.7025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8510    2.1961    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.0402   -1.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2276    2.0159   -2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   -0.0199    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352   -0.0449    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3897    3.7423   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -2.3791    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -1.0476   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -0.3520   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.2790    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.3893    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -0.2838    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.5222    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -1.3607   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -2.7585   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -1.4457    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    0.2392    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884    2.3806    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4342    4.2398    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6042    3.6983   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -0.5140   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -1.9111    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -2.5083    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824   -3.3084    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -1.5527   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    2.0888   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    1.5179    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.6773   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    1.6618   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  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
 16 15  1  6
 16 18  1  0
 16 17  2  0
 16 19  1  0
 20 19  1  6
 20 22  1  0
 20 21  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 28  1  0
 28 36  2  0
 36 32  1  0
 32 31  2  0
 31 30  1  0
 30 29  2  0
 32 33  1  0
 33 35  1  0
 33 34  2  0
 13 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 10  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  6  7  1  0
 43 11  1  0
 39 25  1  0
 29 28  1  0
  1 45  1  0
  1 46  1  0
  9 48  1  0
 11 49  1  6
 13 50  1  6
 14 51  1  0
 14 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 27 58  1  1
 37 63  1  1
 38 64  1  0
 39 65  1  1
 40 66  1  0
 36 62  1  0
 31 61  1  0
 30 60  1  0
 29 59  1  0
 41 67  1  6
 42 68  1  0
 43 69  1  6
 44 70  1  0
  4 47  1  0
M  CHG  2  28   1  35  -1
M  END


  Mrv1652304282209242D          

 44 48  0  0  1  0            999 V2000
    2.7873   -6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -6.1818    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.8088   -6.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -5.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -6.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -5.2257    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.7030   -4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -5.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -7.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4623   -6.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3761   -5.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -7.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9304   -6.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -7.9769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1848   -8.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -8.5900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3642   -8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -9.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -9.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -9.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -9.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753   -9.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782   -8.0754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
 15 26  1  0  0  0  0
 10 26  1  0  0  0  0
  6 27  1  1  0  0  0
  1 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  2  36   1  44  -1
M  END
> <DATABASE_ID>
NP0062868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN([C@H]3O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@@H](O)[C@H]4O)[N+]4=CC(=CC=C4)C([O-])=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11+,13+,14-,15+,16-,19-,20+/m1/s1

> <INCHI_KEY>
SENPVEZBRZQVST-UKUZSJTMSA-N

> <FORMULA>
C21H26N6O15P2

> <MOLECULAR_WEIGHT>
664.414

> <EXACT_MASS>
664.093138157

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.32221780162124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3S,4R,5R)-5-[({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboxylate

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-9.090120671394176

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.67157044308834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8026158196205277

> <JCHEM_PKA_STRONGEST_BASIC>
4.032732176587623

> <JCHEM_POLAR_SURFACE_AREA>
315.3

> <JCHEM_REFRACTIVITY>
151.01179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3S,4R,5R)-5-{[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       5.203 -11.860   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       3.697 -11.539   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       3.376 -13.046   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.017 -10.033   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.190 -11.219   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       1.714  -9.755   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       3.179  -9.279   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.238  -8.290   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.268  -7.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.454  -6.934   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.208  -4.489   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.454  -3.584   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.530   1.777   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.161  -5.259   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.250 -10.230   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.679 -13.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.185 -13.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.330 -12.614   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.169 -11.082   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.663 -13.384   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.070 -12.758   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.343 -14.890   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.812 -15.051   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      10.374 -16.035   0.000  0.00  0.00           N+1
HETATM   37  C   UNK     0      11.880 -15.715   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.910 -16.859   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.434 -18.324   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.928 -18.644   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.898 -17.499   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.417 -16.539   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.447 -17.683   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.893 -15.074   0.000  0.00  0.00           O-1
CONECT    1    2   28                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   27                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   18   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17                                                       
CONECT   25   21                                                            
CONECT   26   15   10                                                       
CONECT   27    6                                                            
CONECT   28    1   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   29                                                       
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₆O₁₅P₂

Average Mass

664.4140 Da

Monoisotopic Mass

664.09314 Da

IUPAC Name

1-[(2R,3S,4R,5R)-5-[({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboxylate

Traditional Name

1-[(2R,3S,4R,5R)-5-{[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboxylate

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@H]3O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@@H](O)[C@H]4O)[N+]4=CC(=CC=C4)C([O-])=O)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11+,13+,14-,15+,16-,19-,20+/m1/s1

InChI Key

SENPVEZBRZQVST-UKUZSJTMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Escherichia coli	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-0.97	ALOGPS
logP	-9.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	315.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	151.01 m³·mol⁻¹	ChemAxon
Polarizability	56.32 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Nicotinic acid dinucleotide (NP0062868)

MOL for NP0062868 (Nicotinic acid dinucleotide)

3D MOL for NP0062868 (Nicotinic acid dinucleotide)

3D SDF for NP0062868 (Nicotinic acid dinucleotide)

3D-SDF for NP0062868 (Nicotinic acid dinucleotide)

PDB for NP0062868 (Nicotinic acid dinucleotide)

3D PDB for NP0062868 (Nicotinic acid dinucleotide)

SMILES for NP0062868 (Nicotinic acid dinucleotide)

INCHI for NP0062868 (Nicotinic acid dinucleotide)

Structure for NP0062868 (Nicotinic acid dinucleotide)

3D Structure for NP0062868 (Nicotinic acid dinucleotide)