900
  Mrv0541 02231215052D          

 17 19  0  0  1  0            999 V2000
    3.6321    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9009    0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8646    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  8  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00900

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

> <INCHI_KEY>
BXZVVICBKDXVGW-NKWVEPMBSA-N

> <FORMULA>
C10H12N4O3

> <MOLECULAR_WEIGHT>
236.2273

> <EXACT_MASS>
236.09094027

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.734729012770811e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.93318662334776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.35163640833333387

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67284240344851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.941966501332601

> <JCHEM_PKA_STRONGEST_BASIC>
2.755575272667505

> <JCHEM_POLAR_SURFACE_AREA>
88.74

> <JCHEM_REFRACTIVITY>
58.593799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00900

> <SECONDARY_ACCESSION_NUMBERS>
APRD00240; DB02392

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Didanosine

> <SYNONYMS>
2,3-Dideoxyinosine; 9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one; 9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one; 9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol; 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one; ddI; ddIno; Didanosina; Didanosine; Didanosinum; Dideoxyinosine

> <PRODUCTS>
Didanosine; Videx; Videx Chewable Dispersible Tab 100mg; Videx Chewable Dispersible Tab 150mg; Videx Chewable Dispersible Tab 25mg; Videx Chewable Dispersible Tab 50mg; Videx EC; Videx Pediatric Powder Sol 4g/bott

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