NP-MRD: Showing NP-Card for 1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid (NP0233857)

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Record Information

Version

2.0

Created at

2022-09-06 15:36:55 UTC

Updated at

2022-09-06 15:36:55 UTC

NP-MRD ID

NP0233857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid

Description

1-[(2R,3S,4R,5R)-5-[({[({[(2S,3S,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dihydropyridine-3-carboximidic acid belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Based on a literature review very few articles have been published on 1-[(2R,3S,4R,5R)-5-[({[({[(2S,3S,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dihydropyridine-3-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217362D          

 44 48  0  0  1  0            999 V2000
   -5.3907  -11.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782  -11.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907  -10.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532  -11.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407  -10.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157  -10.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -9.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -9.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -8.4516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3119   -7.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -7.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -6.3257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6827   -9.6710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1307  -10.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032  -11.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157  -11.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407  -11.9007    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 11 12  1  0  0  0  0
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 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  6  0  0  0
  9 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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   -7.0604    2.7354   -0.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    1.9410   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2425    2.3935   -1.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732    0.5437   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619    0.0425    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4928   -1.7978    1.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2792    1.2980    0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5798    1.0481    0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155    1.9764   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5355    0.1686   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954   -0.8226   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7159   -0.5341   -1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2015   -2.0310   -0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7991    0.1924    1.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4135    0.2219    2.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2138   -2.1209   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1046   -1.5837   -1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0707   -3.5422   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8982   -2.1485    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0123   -1.6349    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062217362D          

 44 48  0  0  1  0            999 V2000
   -5.3907  -11.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782  -11.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9157  -10.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8387   -9.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   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
    1.3687   -2.8174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -8.8641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575   -8.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -9.6710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1307  -10.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032  -11.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157  -11.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407  -11.9007    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  6  0  0  0
  9 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@@H](O)[C@H]4O)N4C=CCC(=C4)C(O)=N)[C@@H](O)[C@@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11+,13+,14-,15+,16+,20-,21+/m1/s1

> <INCHI_KEY>
BOPGDPNILDQYTO-YKHMDQMUSA-N

> <FORMULA>
C21H29N7O14P2

> <MOLECULAR_WEIGHT>
665.446

> <EXACT_MASS>
665.124772638

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.70411319164496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-7.688102899144663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.871639787948424

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.48401367944439055

> <JCHEM_PKA_STRONGEST_BASIC>
12.019446460738955

> <JCHEM_POLAR_SURFACE_AREA>
318.61000000000007

> <JCHEM_REFRACTIVITY>
153.93630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3S,4R,5R)-5-{[({[(2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0     -10.063 -22.215   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -9.293 -20.881   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.063 -19.547   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.753 -20.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.983 -19.547   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.443 -19.547   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.673 -18.214   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.299 -16.807   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.155 -15.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.316 -14.245   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.070 -13.339   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -3.231 -11.808   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -1.699 -11.647   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.762 -11.969   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.392 -10.276   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -2.146  -9.371   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -1.241 -10.617   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.051  -8.125   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.900  -8.466   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.821 -16.546   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.414 -15.920   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.141 -18.053   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.111 -19.197   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.673 -20.881   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.443 -22.215   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.983 -22.215   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   24                                                  
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   21   37                                                  
CONECT   37   36                                                            
CONECT   38    9   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    7   41                                                  
CONECT   41   40                                                            
CONECT   42    6   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    4                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
1-[(2R,3S,4R,5R)-5-[({[({[(2S,3S,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dihydropyridine-3-carboximidate	Generator

Chemical Formula

C₂₁H₂₉N₇O₁₄P₂

Average Mass

665.4460 Da

Monoisotopic Mass

665.12477 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@@H](O)[C@H]4O)N4C=CCC(=C4)C(O)=N)[C@@H](O)[C@@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11+,13+,14-,15+,16+,20-,21+/m1/s1

InChI Key

BOPGDPNILDQYTO-YKHMDQMUSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinamide-nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
N-substituted nicotinamide
Organic pyrophosphate
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Dihydropyridine
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Hydropyridine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Azole
Vinylogous amide
Heteroaromatic compound
Oxolane
Imidazole
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Enamine
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen 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

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

94865923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid (NP0233857)

MOL for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

3D MOL for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

3D SDF for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

3D-SDF for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

PDB for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

3D PDB for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

SMILES for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

INCHI for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

Structure for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)

3D Structure for NP0233857 (1-[(2r,3s,4r,5r)-5-{[({[(2s,3s,4s,5s)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4h-pyridine-3-carboximidic acid)