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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1 entries where P2X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	20

2D diagram of P2X

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Chemical Component Summary
Name	2-[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
Formula	C₁₆ H₁₆ N₆ O
Molecular Weight	308.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
SMILES	CACTVS	3.370	CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
Canonical SMILES	CACTVS	3.370	CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	MFAQYJIYDMLAIM-UHFFFAOYSA-N

Related Resource References

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

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.