NP-MRD: Showing NP-Card for [(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid (NP0299235)

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Record Information

Version

2.0

Created at

2022-09-10 10:56:46 UTC

Updated at

2022-09-10 10:56:46 UTC

NP-MRD ID

NP0299235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006081517382D          
 
 44 46  0  0  1  0            999 V2000
   14.3516  -15.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6013  -14.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5257  -15.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7910  -16.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662  -13.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368  -13.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795  -14.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7105  -15.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042  -15.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -17.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3698  -12.8051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5039  -14.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0638  -14.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -17.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2363  -16.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586  -12.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0845  -12.3869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2363  -18.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6622  -18.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250  -17.0298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6586  -11.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7119  -12.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0845  -11.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7956  -12.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250  -17.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2327  -19.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260  -16.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3698  -11.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0691  -10.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0077  -12.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9387  -11.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8175  -18.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662  -10.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112  -11.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2965  -12.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7575  -11.3608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0740   -9.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5797  -11.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7609  -10.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7539  -12.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851  -10.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1128   -9.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3946  -17.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1219  -17.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3  9  1  0  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  7 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 21 29  1  6  0  0  0
 22 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  1  0  0  0
 28 33  1  1  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
  6  7  1  0  0  0  0
 20 25  1  0  0  0  0
 23 28  1  0  0  0  0
 19 43  1  0  0  0  0
  1  2  1  0  0  0  0
 27 44  1  0  0  0  0
M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    2.2737   -3.0910    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -3.6944    0.7742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -3.1521   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.9855   -1.5419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -1.7373   -0.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.8336    0.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1053    0.4330    0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9369    0.0928   -0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.9860    1.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2288    2.3617    0.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    3.4517    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    4.6290    0.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    3.4051    1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    4.2306    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    0.8180    2.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0863    0.3580    3.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    1.4538    4.7512 P   0  0  0  0  0  5  0  0  0  0  0  0
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    2.9848    2.4815    4.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.0057    2.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0008    0.6248    3.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.4319    1.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3101   -1.3409    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.9117    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8361   -1.4431    1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.8095    1.5808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6623   -3.6853    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -2.6612    0.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6027   -2.5014    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -3.8992   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -3.6766   -1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -1.4566   -0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1108   -0.4726   -0.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -0.0450   -2.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1565    1.3238   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.9545   -1.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1180    3.1365   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    3.8008   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    2.3145   -2.7897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4358    1.9834   -2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3143    1.8804   -4.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -0.0258   -3.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7146   -0.4940   -2.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -0.6679   -3.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -4.7032   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5271    0.8464   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.3898    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5211    5.5927    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    4.6230   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.8485    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    1.8880    4.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    2.8069    5.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.9574    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.5199    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    0.5745    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.1877    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -3.1442    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -4.7551    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9974    3.3587   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0666    2.6885   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7309   -1.2872   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.1498   -4.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.7663   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -0.2817   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 44  1  0
 44 42  1  0
 42 43  1  0
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 40 41  1  0
 40 37  1  0
 37 38  1  0
 38 39  1  0
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 24 23  1  0
 23 21  1  0
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 27 64  1  6
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 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
M  END

 
  Mrv1533006081517382D          
 
 44 46  0  0  1  0            999 V2000
   14.3516  -15.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6013  -14.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5257  -15.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7910  -16.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662  -13.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368  -13.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795  -14.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7105  -15.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042  -15.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -17.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3698  -12.8051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5039  -14.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0638  -14.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9546  -17.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2363  -16.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586  -12.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0845  -12.3869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2363  -18.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6622  -18.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250  -17.0298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6586  -11.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7119  -12.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0845  -11.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7956  -12.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250  -17.8548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2327  -19.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260  -16.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3698  -11.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0691  -10.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0077  -12.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9387  -11.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8175  -18.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3662  -10.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112  -11.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2965  -12.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7575  -11.3608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0740   -9.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5797  -11.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7609  -10.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7539  -12.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851  -10.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1128   -9.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3946  -17.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1219  -17.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3  9  1  0  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  7 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 21 29  1  6  0  0  0
 22 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  1  0  0  0
 28 33  1  1  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
  6  7  1  0  0  0  0
 20 25  1  0  0  0  0
 23 28  1  0  0  0  0
 19 43  1  0  0  0  0
  1  2  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
DCRWHJGCOKPJBN-TWBNDLJKSA-N

> <FORMULA>
C21H42N7O15P

> <MOLECULAR_WEIGHT>
663.575

> <EXACT_MASS>
663.247650678

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.09350864784268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-7.9328192180031385

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.173508546300902

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1478555263869756

> <JCHEM_PKA_STRONGEST_BASIC>
11.462166815275385

> <JCHEM_POLAR_SURFACE_AREA>
381.12

> <JCHEM_REFRACTIVITY>
161.3265

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      26.790 -28.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.256 -26.658   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.248 -28.119   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.610 -29.893   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.684 -25.423   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      26.015 -25.764   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.788 -26.658   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.726 -28.726   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.834 -29.594   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.049 -31.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.690 -23.903   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.341 -26.178   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      22.519 -27.785   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.049 -33.329   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.708 -31.021   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.363 -23.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.024 -23.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.708 -34.110   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      27.369 -34.090   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      23.380 -31.789   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.363 -21.574   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      25.596 -23.956   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      30.024 -21.574   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.352 -23.890   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.380 -33.329   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.701 -35.614   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.075 -31.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.690 -20.813   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.262 -20.354   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.281 -23.182   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      31.619 -21.207   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      22.059 -34.090   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      28.684 -19.286   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      24.288 -21.661   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      22.953 -23.942   0.000  0.00  0.00           N+0
HETATM   36  P   UNK     0      33.147 -21.207   0.000  0.00  0.00           P+0
HETATM   37  C   UNK     0      30.005 -18.519   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      34.682 -21.220   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      33.154 -19.687   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      33.141 -22.742   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      31.332 -19.280   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      30.077 -16.988   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      28.737 -33.299   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.761 -31.791   0.000  0.00  0.00           O+0
CONECT    1    3    4    2                                                  
CONECT    2    5    6    1                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2    7                                                       
CONECT    7    3   12    6                                                  
CONECT    8    3   13                                                       
CONECT    9    3                                                            
CONECT   10    4   14   15                                                  
CONECT   11    5   16   17                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   10   18   19                                                  
CONECT   15   10   20                                                       
CONECT   16   11   21   22                                                  
CONECT   17   11   23   24                                                  
CONECT   18   14   25   26                                                  
CONECT   19   14   43                                                       
CONECT   20   15   27   25                                                  
CONECT   21   16   28   29                                                  
CONECT   22   16   30                                                       
CONECT   23   17   31   28                                                  
CONECT   24   17                                                            
CONECT   25   18   32   20                                                  
CONECT   26   18                                                            
CONECT   27   20   44                                                       
CONECT   28   21   33   23                                                  
CONECT   29   21                                                            
CONECT   30   22   34   35                                                  
CONECT   31   23   36                                                       
CONECT   32   25                                                            
CONECT   33   28   37                                                       
CONECT   34   30                                                            
CONECT   35   30                                                            
CONECT   36   31   38   39   40                                             
CONECT   37   33   41   42                                                  
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   19                                                            
CONECT   44   27                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
O-2-Deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,n'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)	ChEBI
O-2-Deoxy-2-(methylamino)-a-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-a-L-lyxofuranosyl-(1-4)-N,n'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)	Generator
O-2-Deoxy-2-(methylamino)-a-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-a-L-lyxofuranosyl-(1-4)-N,n'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphoric acid)	Generator
O-2-Deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,n'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphoric acid)	Generator
O-2-Deoxy-2-(methylamino)-α-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1-4)-N,n'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)	Generator
O-2-Deoxy-2-(methylamino)-α-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-α-L-lyxofuranosyl-(1-4)-N,n'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphoric acid)	Generator
Dihydrostreptomycin 6-phosphoric acid	Generator

Chemical Formula

C₂₁H₄₂N₇O₁₅P

Average Mass

663.5750 Da

Monoisotopic Mass

663.24765 Da

IUPAC Name

{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO

InChI Identifier

InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

InChI Key

DCRWHJGCOKPJBN-TWBNDLJKSA-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

Species Name	Source	Reference
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Monoalkyl phosphate
Cyclitol or derivatives
Monosaccharide
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Guanidine
1,2-aminoalcohol
Oxacycle
Carboximidamide
Acetal
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary aliphatic amine
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

streptomycin phosphate (CHEBI:16505 )

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	-2.6	ALOGPS
logP	-7.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	11.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	381.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.33 m³·mol⁻¹	ChemAxon
Polarizability	61.09 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

388553

KEGG Compound ID

C01221

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439445

PDB ID

Not Available

ChEBI ID

16505

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid (NP0299235)

MOL for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

3D MOL for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

3D SDF for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

3D-SDF for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

PDB for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

3D PDB for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

SMILES for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

INCHI for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

Structure for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)

3D Structure for NP0299235 ([(1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-5-{[(2r,3r,4r,5s)-3-{[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxyphosphonic acid)