Mrv1718009031810372D          

 21 22  0  0  0  0            999 V2000
    0.8293   -0.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0819    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -1.3155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825   -0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1564   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9032    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    1.1618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    1.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    0.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  8  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  0  0  0  0
  6 13  1  6  0  0  0
 14 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  1  0  0  0
 17 16  1  0  0  0  0
  3  5  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14663

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1

> <INCHI_KEY>
SDWIOXKHTFOULX-AFCXAGJDSA-N

> <FORMULA>
C8H13N4O8P

> <MOLECULAR_WEIGHT>
324.1846

> <EXACT_MASS>
324.047099924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.392309633309473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-2.918694436

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250345697114751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2263180005130367

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1608031120881357

> <JCHEM_POLAR_SURFACE_AREA>
190.24999999999997

> <JCHEM_REFRACTIVITY>
75.4473

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14663

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribavirin monophosphate

> <SYNONYMS>
Ribavirin 5'-monophosphate; Virazole 5'-phosphate

$$$$