NP-MRD: Showing NP-Card for {[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid (NP0175711)

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Record Information

Version

2.0

Created at

2022-09-03 13:14:53 UTC

Updated at

2022-09-03 13:14:53 UTC

NP-MRD ID

NP0175711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid

Description

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. {[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid is found in Eremothecium ashbyi. Based on a literature review very few articles have been published on {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215142D          

 39 42  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    5.8453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    6.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    5.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    6.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    7.1507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    7.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    7.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    7.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    8.4561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7184    9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    8.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    7.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    8.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7809    8.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0575    9.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    9.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4116    9.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1937    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
  9 38  1  0  0  0  0
  6 38  2  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END

     RDKit          3D

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   -4.9463   -1.9754    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0891    0.2553   -0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8301   -0.2576   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.7201   -0.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0606   -1.2288   -0.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3284   -2.4002   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -0.1462   -1.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3799    0.9143   -1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241    1.9148    0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0184    2.7682   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.2126    1.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9398    2.0822    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124   -0.5981   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    0.4387   -0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5918   -3.5638   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -2.4101    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    0.9175   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2993    0.1971    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1808   -3.0858    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 59  1  0
M  END


  Mrv1652309032215142D          

 39 42  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
  9 38  1  0  0  0  0
  6 38  2  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@]1(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=N)N=C3O)OC[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O16P2/c17-15-19-12-7(13(28)20-15)18-4-21(12)14-10(26)9(25)6(35-14)2-34-38(29,30)37-39(31,32)36-16(3-22)11(27)8(24)5(23)1-33-16/h4-6,8-11,14,22-27H,1-3H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t5-,6-,8-,9-,10-,11+,14-,16-/m1/s1

> <INCHI_KEY>
NZGNDDIZKFLDTC-BVWNRDTFSA-N

> <FORMULA>
C16H25N5O16P2

> <MOLECULAR_WEIGHT>
605.343

> <EXACT_MASS>
605.077153741

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.73605753471294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-5.633662619497385

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7750803507603163

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6856578187382856

> <JCHEM_PKA_STRONGEST_BASIC>
3.3754481715052043

> <JCHEM_POLAR_SURFACE_AREA>
328.4199999999999

> <JCHEM_REFRACTIVITY>
129.52980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy([hydroxy([(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  N   UNK     0       7.591   4.383   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.185   6.029   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.185   7.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.061   8.474   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.900  10.006   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      -2.146  10.911   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      -1.241  12.157   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.051   9.665   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.392  11.816   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -3.231  13.348   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -1.699  13.187   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.762  13.509   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.070  14.879   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.316  15.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.208  16.854   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.727  16.430   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.991  14.401   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.527  14.293   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.388  15.570   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.924  15.462   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.713  16.954   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.574  18.231   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.177  17.061   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.502  18.446   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.650   8.045   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.126   9.510   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.555   6.799   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.095   6.799   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   26   32                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   12   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   10   37                                                  
CONECT   37   36                                                            
CONECT   38    9    6   39                                                  
CONECT   39   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinate	Generator

Chemical Formula

C₁₆H₂₅N₅O₁₆P₂

Average Mass

605.3430 Da

Monoisotopic Mass

605.07715 Da

IUPAC Name

Traditional Name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy([hydroxy([(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

OC[C@]1(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=N)N=C3O)OC[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C16H25N5O16P2/c17-15-19-12-7(13(28)20-15)18-4-21(12)14-10(26)9(25)6(35-14)2-34-38(29,30)37-39(31,32)36-16(3-22)11(27)8(24)5(23)1-33-16/h4-6,8-11,14,22-27H,1-3H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t5-,6-,8-,9-,10-,11+,14-,16-/m1/s1

InChI Key

NZGNDDIZKFLDTC-BVWNRDTFSA-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
Eremothecium ashbyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Hydroxypyrimidine
Alkyl phosphate
Pyrimidine
Oxane
Organic phosphoric acid derivative
Phosphoric acid ester
N-substituted imidazole
Monosaccharide
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-5.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	328.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.53 m³·mol⁻¹	ChemAxon
Polarizability	49.74 Å³	ChemAxon
Number of Rings	4	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

163185537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid (NP0175711)

MOL for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

3D MOL for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

3D SDF for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

3D-SDF for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

PDB for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

3D PDB for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

SMILES for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

INCHI for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

Structure for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)

3D Structure for NP0175711 ({[(2r,3s,4r,5r)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3h-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2r,3s,4r,5r)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid)