9-Methylxanthine
  Mrv0541 01091312052D          

 12 13  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
   -0.1435   -0.0305    0.0000 N   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
   -0.1435   -1.3654    0.0000 N   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
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009579

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)

> <INCHI_KEY>
DHNIKYWYTSMDDA-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O2

> <MOLECULAR_WEIGHT>
166.1374

> <EXACT_MASS>
166.049075456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.807504040591375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.022705045333333097

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.372459180290285

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.057750197955077

> <JCHEM_PKA_STRONGEST_BASIC>
0.38385694450649566

> <JCHEM_POLAR_SURFACE_AREA>
76.02000000000001

> <JCHEM_REFRACTIVITY>
40.508900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylxanthine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Platinum sulfide (PtS)

> <CAS>
12038-20-9

> <SYNONYMS>
9-Methylxanthin

$$$$