VMG

5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Created: 2020-08-27
Last modified:  2020-12-30

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count54
Aromatic Bond Count17
2D diagram of VMG
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Chemical Component Summary

Name5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-[(1~{R})-1-phenylethyl]sulfanyl-pyrazolo[3,4-d]pyrimidin-4-one
FormulaC22 H22 N4 O2 S
Molecular Weight406.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2c1cnn(c1N=C(N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C
SMILESCACTVS3.385C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO
Canonical SMILESCACTVS3.385 C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO
InChIInChI1.03 InChI=1S/C22H22N4O2S/c1-15(17-6-4-3-5-7-17)29-22-24-20-19(14-23-25(20)2)21(28)26(22)18-10-8-16(9-11-18)12-13-27/h3-11,14-15,27H,12-13H2,1-2H3/t15-/m1/s1
InChIKeyInChI1.03 ZYDLSTYFDFDODX-OAHLLOKOSA-N

Related Resource References

Resource NameReference
PubChem 155289381