Mrv0541 05061304552D          

 17 18  0  0  0  0            999 V2000
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.3034    3.8547    0.0000 C   0  0  0  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
   -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
    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
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023549

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)

> <INCHI_KEY>
NWPWVFAEENVVJM-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.335672577906458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.941418382811604

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.232423479974749

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3938983418874633

> <JCHEM_PKA_STRONGEST_BASIC>
5.145058940286872

> <JCHEM_POLAR_SURFACE_AREA>
127.15000000000002

> <JCHEM_REFRACTIVITY>
58.483599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Deoxyeritadenine

> <CAS>
31701-90-3

$$$$