3D structure for 3H-pyrazolo[4,3-d]pyrimidin-7-ol (DB03153)

3318551
  -OEChem-11241922183D

14 15  0     0  0  0  0  0  0999 V2000
    1.3949    2.0839   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.8084   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.4796   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    1.2279    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -0.1263   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.8546    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.4441    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    0.8863    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.3682   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.4572   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.4566    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -2.7860   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -2.1891   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OGCXIHWGXUQTCQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=NC=NC2=C1N=NC2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)

> <INCHI_KEY>
OGCXIHWGXUQTCQ-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.72479344997842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-pyrazolo[4,3-d]pyrimidin-7-ol

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.4873724986666667

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.073847817390885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666662036963892

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15108929875176008

> <JCHEM_POLAR_SURFACE_AREA>
70.73

> <JCHEM_REFRACTIVITY>
35.5763

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1lambda4-thia-2,3,4,5-tetracupratetracyclo[2.1.0.0^{1,3}.0^{2,5}]pentane

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3H-pyrazolo[4,3-d]pyrimidin-7-ol (DB03153)

Structure for 3H-pyrazolo[4,3-d]pyrimidin-7-ol (DB03153)