Mrv0541 02231217102D          

 18 19  0  0  1  0            999 V2000
   -0.8182    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    2.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03769

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2C[C@H](O)[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+/m0/s1

> <INCHI_KEY>
InChIKey=LIEMBEWXEZJEEZ-UJURSFKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.980086166896005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.081103865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N5O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.4221180535651374

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
253.2147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122482943284169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2615056170267236

> <JCHEM_PKA_STRONGEST_BASIC>
5.130023834382913

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
59.58070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-eritadenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Eritadenine

$$$$