25181315
  -OEChem-10051721153D

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M  END
> <DATABASE_ID>
DB08163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUKYGMIDWKBMIW-IWCJZZDYSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(CN(C)CCCCON)O[C@@]([H])(N2C(C=C)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

> <INCHI_KEY>
XUKYGMIDWKBMIW-IWCJZZDYSA-N

> <FORMULA>
C17H27N7O4

> <MOLECULAR_WEIGHT>
393.4408

> <EXACT_MASS>
393.212452387

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9814963805895032

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47401616933409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-ethenyl-9H-purin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.37689778999999923

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.002332404190573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.466933584751994

> <JCHEM_PKA_STRONGEST_BASIC>
8.538183604500599

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
103.88279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$