Mrv0541 02241217022D          

 15 16  0  0  0  0            999 V2000
   -1.7555   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030152

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)

> <INCHI_KEY>
CWENCZHQIWXCCA-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O3

> <MOLECULAR_WEIGHT>
210.19

> <EXACT_MASS>
210.075290206

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.75786885981796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,9-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.8731647386666664

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.778577822576182

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633732262274788

> <JCHEM_POLAR_SURFACE_AREA>
72.96000000000001

> <JCHEM_REFRACTIVITY>
60.31869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,9-trimethyl-7H-purine-2,6,8-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,9-Trimethyluric acid

> <CAS>
7464-93-9

$$$$