Mrv1652306031608492D          

 17 18  0  0  0  0            999 V2000
   -2.8194    1.2687    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
   -2.0124    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    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
   -0.6284   -0.6979    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
   -1.4534   -0.6979    0.0000 Br  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
    2.0701   -0.2854    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
   -0.1435   -0.0305    0.0000 N   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
  3  1  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045095

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#CCN1C(Br)=NC2=C1C(O)=NC(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)

> <INCHI_KEY>
HFZOBQSHTNNKFY-UHFFFAOYSA-N

> <FORMULA>
C10H9BrN4O2

> <MOLECULAR_WEIGHT>
297.112

> <EXACT_MASS>
295.990889

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.053840983708177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-bromo-7-(but-2-yn-1-yl)-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.726759401

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.286294591362567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0277212577697865

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
65.96199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-bromo-7-(but-2-yn-1-yl)-6-hydroxy-3-methylpurin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Bromo-7-but-2-inyl-3-methyl-3,7-dihydro-purin-2,6-dione

> <CAS>
666816-98-4

$$$$