Mrv0541 05041400062D          

 15 16  0  0  1  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03000

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1

> <INCHI_KEY>
MJZYTEBKXLVLMY-YFKPBYRVSA-N

> <FORMULA>
C8H11N5O

> <MOLECULAR_WEIGHT>
193.2058

> <EXACT_MASS>
193.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005241529428295284

> <JCHEM_AVERAGE_POLARIZABILITY>
19.215226982016993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(6-amino-9H-purin-9-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5808636516666668

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.557895168049466

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.15410157799685

> <JCHEM_PKA_STRONGEST_BASIC>
3.744114473594016

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
52.2071

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03000

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-9-(2-hydroxypropyl)adenine

> <SYNONYMS>
9-Hydroxypropyladenine, S-Isomer

$$$$