RS5

1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one

Created:	2022-12-06
Last modified:	2023-09-13

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1 entries where RS5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	17

2D diagram of RS5

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Chemical Component Summary
Name	1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one
Formula	C₂₃ H₂₂ Cl₂ N₄ O₃
Molecular Weight	473.352
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)c1nn(c2N=C(Cc3ccc(OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1c2c(n(n1)c3c(cccc3Cl)Cl)N=C(NC2=O)Cc4ccc(cc4)OCCO
Canonical SMILES	CACTVS	3.385	CC(C)c1nn(c2N=C(Cc3ccc(OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1c2c(n(n1)c3c(cccc3Cl)Cl)N=C(NC2=O)Cc4ccc(cc4)OCCO
InChI	InChI	1.06	InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
InChIKey	InChI	1.06	RSQPNXBTPUXMQN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL258721
PubChem	135473382
ChEMBL	CHEMBL258721, CHEMBL5193007

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.