Mrv0541 05041402372D          

 20 21  0  0  1  0            999 V2000
   -0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.7231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    4.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  1  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
  4 15  1  1  0  0  0
  6 16  1  6  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03769

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CN1C=NC2=C(N)N=CN=C12)[C@@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1

> <INCHI_KEY>
LIEMBEWXEZJEEZ-INEUFUBQSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9865840342303941

> <JCHEM_AVERAGE_POLARIZABILITY>
22.879805276505387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0978249686574637

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122482937296768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2139325953893967

> <JCHEM_PKA_STRONGEST_BASIC>
4.203677236461684

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
59.58069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03769

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Eritadenine

> <SYNONYMS>
Eritadenine; Lentinacin; Lentysine

$$$$