NP-MRD: Showing NP-Card for Antibiotic 1100-50 (NP0061007)

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Record Information

Version

2.0

Created at

2022-04-28 05:56:49 UTC

Updated at

2022-04-28 05:56:49 UTC

NP-MRD ID

NP0061007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic 1100-50

Description

2-[({[(1S,4R,5R)-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy}(hydroxy)phosphoryl)[hydroxy({[(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. Antibiotic 1100-50 is found in Streptomyces lavendulae and Streptomyces lavendulae SANK 64297. Based on a literature review very few articles have been published on 2-[({[(1S,4R,5R)-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy}(hydroxy)phosphoryl)[hydroxy({[(12-methyltridecyl)amino]oxy})phosphoryl]amino]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207562D          

 54 56  0  0  1  0            999 V2000
    1.6068   -2.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -2.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5753    0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.6018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    3.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9815    4.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    3.6267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2103    2.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9248    2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    2.8062    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.2267    3.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    3.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    2.8062    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    7.6557    2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6405    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3550    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0695    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7839    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4984    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2129    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9273    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6418    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3563    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0708    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7852    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0708    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    3.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    4.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    5.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    3.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4685   -0.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8040   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -2.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
 39 41  1  0  0  0  0
 24 42  1  6  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 17 47  1  1  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  1  0  0  0
  2 54  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   13.5219    0.0766    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8357    0.6039    0.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8246    2.1144    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520    0.1656    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340   -1.3014    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832   -1.8615    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115   -1.5915   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368   -0.2266   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -0.1733   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -1.0740   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -0.7719   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.6134   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.8706    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.0908    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    0.1388    2.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.7553    2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.0998    2.3161 P   0  0  2  0  0  5  0  0  0  0  0  0
   -0.1053    1.3955    2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.3660    3.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.8009    0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -2.1412    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -2.7191   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -4.0314   -1.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -2.0749   -1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -0.8652    1.0304 P   0  0  1  0  0  5  0  0  0  0  0  0
   -3.0821   -2.2996    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.0759    2.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -0.1238   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    1.1543   -0.1044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0891    1.4408   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845    0.4768   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468   -0.6818   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618   -1.5558   -1.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4359   -0.9335   -1.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383   -0.3888   -0.3481 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3399   -0.0521   -0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7898    1.1938   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1103    1.5695   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0300    0.5975   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4085    0.9610   -0.7513 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5832   -0.6407   -0.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2630   -0.9728   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9224   -2.1671   -1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6715   -1.4303    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3635   -0.8540    1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315   -2.1025    0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3106   -1.8244    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590    2.7092   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632    3.3852   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4671    2.5685   -1.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    3.3858   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7397    3.8260    0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    2.1821   -0.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6772    2.4363   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047   -0.5409    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9573    0.9614    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8621   -0.4298    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3015    0.1888   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187    2.5352   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511    2.3758   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    2.4879    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0710    0.5226   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402    0.6639    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910   -1.7382   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372   -1.7867    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776   -3.0131    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5132   -1.5714    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280   -2.2660   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -1.9199   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665    0.1206    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9945    0.5243   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    0.8821   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -0.5051   -2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0120   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -2.1175   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -1.5271   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -0.9868    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.6865   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.3902   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.6837    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.9296    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -0.0440    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.1468    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.1176    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    0.4526    4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -2.2009    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -2.7672    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -4.8247   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -4.2273   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.1112    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.4833    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   -0.4987   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -1.2977   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619   -2.4269   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014    0.5250   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0415    1.9341    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4282    2.6012   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9716    1.2842    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8632    0.8929   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5163   -2.1383    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1353   -0.2996    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6102   -3.2031    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -2.6716    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    3.8970   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449    4.2338   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289    3.0203   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    4.1485   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    3.6634    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.9036   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    3.3446   -0.0030 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  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
 17 16  1  1
 17 19  1  0
 17 18  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 27  1  1
 25 26  2  0
 25 28  1  0
 28 29  1  0
 29 53  1  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 48  1  0
 48 49  1  0
 49 50  1  0
 48 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 30 29  1  0
 46 33  1  0
 42 36  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 19 85  1  0
 21 86  1  0
 21 87  1  0
 23 88  1  0
 23 89  1  0
 27 90  1  0
 29 91  1  1
 53109  1  6
 54110  1  0
 51107  1  6
 52108  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  6
 35 95  1  1
 44100  1  1
 45101  1  0
 46102  1  6
 47103  1  0
 37 96  1  0
 38 97  1  0
 40 98  1  0
 40 99  1  0
M  END


  Mrv1652304282207562D          

 54 56  0  0  1  0            999 V2000
    1.6068   -2.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -2.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5753    0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.6018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5005    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    3.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9815    4.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    3.6267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2103    2.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9248    2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    2.8062    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.2267    3.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    3.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    2.8062    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    7.6557    2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6405    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3550    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0695    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7839    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4984    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2129    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9273    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6418    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3563    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0708    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7852    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0708    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    3.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    4.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    5.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    3.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4685   -0.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8040   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -2.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
 39 41  1  0  0  0  0
 24 42  1  6  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 17 47  1  1  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  1  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCNO[P@@](O)(=O)N(CC(N)=O)[P@](O)(=O)O[C@H]1[C@H](O)[C@H](O)C(CO)=C1OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H56N6O15P2/c1-19(2)12-10-8-6-4-3-5-7-9-11-14-34-52-54(47,48)37(16-23(33)39)53(45,46)51-29-26(42)24(40)20(17-38)28(29)49-18-21-25(41)27(43)30(50-21)36-15-13-22(32)35-31(36)44/h13,15,19,21,24-27,29-30,34,38,40-43H,3-12,14,16-18H2,1-2H3,(H2,33,39)(H,45,46)(H,47,48)(H2,32,35,44)/t21-,24+,25+,26+,27+,29-,30+/m0/s1

> <INCHI_KEY>
ZGMYPWZCTZCWMY-CZJHRIMHSA-N

> <FORMULA>
C31H56N6O15P2

> <MOLECULAR_WEIGHT>
814.764

> <EXACT_MASS>
814.327889123

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.81178673493697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-3.1698598109482212

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6575088395783575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6226400160830101

> <JCHEM_PKA_STRONGEST_BASIC>
6.407671399721466

> <JCHEM_POLAR_SURFACE_AREA>
329.72

> <JCHEM_REFRACTIVITY>
201.9173000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1S,4R,5R)-2-{[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy(hydroxy)phosphoryl}(carbamoylmethyl)amino([(12-methyltridecyl)amino]oxy)phosphinic acid

> <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  N   UNK     0       2.999  -4.602   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.535  -4.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215  -2.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.359  -1.589   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.824  -2.065   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.144  -3.571   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.608  -4.047   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.968  -1.035   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.807   0.497   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.214   1.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.534   2.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.999   3.106   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.319   4.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.289   5.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.059   7.090   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.432   8.497   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.565   6.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.726   5.238   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.060   4.468   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      12.393   5.238   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      11.623   6.572   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.163   3.905   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.727   6.008   0.000  0.00  0.00           N+0
HETATM   24  P   UNK     0      15.061   5.238   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      14.291   3.905   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.394   4.468   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      17.728   5.238   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      19.062   4.468   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.395   5.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.729   4.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.063   5.238   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.396   4.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.730   5.238   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.064   4.468   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.397   5.238   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.731   4.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.065   5.238   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.398   4.468   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.732   5.238   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.066   4.468   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.732   6.778   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.831   6.572   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.727   7.548   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.061   8.318   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.394   7.548   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      15.061   9.858   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      10.709   7.800   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.757   5.595   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.852   6.841   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.244  -0.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.474  -1.355   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.101  -2.762   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.776   0.140   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0       0.390  -5.156   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   51                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   50                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   47                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   43                                                  
CONECT   24   23   25   26   42                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   24                                                            
CONECT   43   23   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   17                                                            
CONECT   48   14   49                                                       
CONECT   49   48                                                            
CONECT   50   10   51   53                                                  
CONECT   51   50    8   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₁H₅₆N₆O₁₅P₂

Average Mass

814.7640 Da

Monoisotopic Mass

814.32789 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCNO[P@@](O)(=O)N(CC(N)=O)[P@](O)(=O)O[C@H]1[C@H](O)[C@H](O)C(CO)=C1OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C31H56N6O15P2/c1-19(2)12-10-8-6-4-3-5-7-9-11-14-34-52-54(47,48)37(16-23(33)39)53(45,46)51-29-26(42)24(40)20(17-38)28(29)49-18-21-25(41)27(43)30(50-21)36-15-13-22(32)35-31(36)44/h13,15,19,21,24-27,29-30,34,38,40-43H,3-12,14,16-18H2,1-2H3,(H2,33,39)(H,45,46)(H,47,48)(H2,32,35,44)/t21-,24+,25+,26+,27+,29-,30+/m0/s1

InChI Key

ZGMYPWZCTZCWMY-CZJHRIMHSA-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
Streptomyces lavendulae	LOTUS Database	35616633
Streptomyces lavendulae SANK 64297	Bacteria	KNApSAcK

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
N-glycosyl compound
Glycosyl compound
Hydroxypyrimidine
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Cyclitol or derivatives
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
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	0.63	ALOGPS
logP	-3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-0.62	ChemAxon
pKa (Strongest Basic)	6.41	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	329.72 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	201.92 m³·mol⁻¹	ChemAxon
Polarizability	81.81 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

163061772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antibiotic 1100-50 (NP0061007)

MOL for NP0061007 (Antibiotic 1100-50)

3D MOL for NP0061007 (Antibiotic 1100-50)

3D SDF for NP0061007 (Antibiotic 1100-50)

3D-SDF for NP0061007 (Antibiotic 1100-50)

PDB for NP0061007 (Antibiotic 1100-50)

3D PDB for NP0061007 (Antibiotic 1100-50)

SMILES for NP0061007 (Antibiotic 1100-50)

INCHI for NP0061007 (Antibiotic 1100-50)

Structure for NP0061007 (Antibiotic 1100-50)

3D Structure for NP0061007 (Antibiotic 1100-50)