Mrv0541 02231216322D          

 18 20  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5908   -1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -3.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -1.8495    0.0000 N   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
    1.1387    0.8555    0.0000 N   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
    1.1387    2.1904    0.0000 N   0  0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 13 17  4  0  0  0  0
 17 18  4  0  0  0  0
  2 18  4  0  0  0  0
M  END
> <DATABASE_ID>
DB02898

> <DATABASE_NAME>
drugbank

> <SMILES>
Nc1nc(OC[C@H]2CCC(=O)N2)c2ncnc2n1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H2,11,13,15)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=ZSKHIYHEECHGIB-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64108589050898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.094348626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5211880836666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
247.2333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.754626222285012

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40635121104533

> <JCHEM_PKA_STRONGEST_BASIC>
0.43783124796044204

> <JCHEM_POLAR_SURFACE_AREA>
115.91000000000001

> <JCHEM_REFRACTIVITY>
63.7048

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone

$$$$