Mrv0541 02241214482D          

 15 16  0  0  0  0            999 V2000
    2.2651   -1.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -0.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023562

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

> <INCHI_KEY>
QXAYJKFBMWMARF-UHFFFAOYSA-N

> <FORMULA>
C8H9N5O2

> <MOLECULAR_WEIGHT>
207.1894

> <EXACT_MASS>
207.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.55190110334547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-amino-9H-purin-9-yl)propanoic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.994161111305352

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.592644683394997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8090303157247045

> <JCHEM_PKA_STRONGEST_BASIC>
5.160210257596246

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
52.28

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-aminopurin-9-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Amino-9H-purine-9-propanoic acid

> <CAS>
4244-47-7

$$$$