Mrv1652306031606222D          

 18 19  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042884

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=NC2=C1C(=O)N(CC(O)CO)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3

> <INCHI_KEY>
RRBSZTYIWIHPST-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O4

> <MOLECULAR_WEIGHT>
254.246

> <EXACT_MASS>
254.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.62993174300999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,3-dihydroxypropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.8660825456666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.649154204656202

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964511526030066

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9290615602594919

> <JCHEM_POLAR_SURFACE_AREA>
98.9

> <JCHEM_REFRACTIVITY>
62.086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dihydroxypropyl)-3,7-dimethylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
theocardine

> <CAS>
13460-96-3

$$$$