P2X

2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

Created:2013-03-25
Last modified:  2013-05-08

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count42
Aromatic Bond Count20
2D diagram of P2X

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Chemical Component Summary

Name2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
Systematic Name (OpenEye OEToolkits)2-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
FormulaC16 H16 N6 O
Molecular Weight308.338
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
SMILESCACTVS3.370CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
SMILESOpenEye OEToolkits1.7.6CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
Canonical SMILESCACTVS3.370 CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
InChIInChI1.03 InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
InChIKeyInChI1.03 MFAQYJIYDMLAIM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1241674
PubChem 135565635
ChEMBL CHEMBL1241674, CHEMBL3988893
ChEBI CHEBI:95099, CHEBI:90679