7GB

6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

Created:2016-10-19
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count62
Aromatic Bond Count18
2D diagram of 7GB

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Chemical Component Summary

Name6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Systematic Name (OpenEye OEToolkits)6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
FormulaC25 H24 N6 O3
Molecular Weight456.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILESOpenEye OEToolkits2.0.6CC=CC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
Canonical SMILESCACTVS3.385 C/C=C/C(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
Canonical SMILESOpenEye OEToolkits2.0.6 C/C=C/C(=O)N1CC[C@H](C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
InChIInChI1.03 InChI=1S/C25H24N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h2-12,16,18H,13-15H2,1H3,(H2,26,27,28)/b6-2+/t18-/m1/s1
InChIKeyInChI1.03 ZHAZXTKPNSTGRP-OBNPVOHOSA-N

Related Resource References

Resource NameReference
PubChem 89455287