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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2 entries where 7GB is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	18

2D diagram of 7GB

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Chemical Component Summary
Name	6-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
Formula	C₂₅ H₂₄ N₆ O₃
Molecular Weight	456.496
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES	OpenEye OEToolkits	2.0.6	CC=CC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
Canonical SMILES	CACTVS	3.385	C/C=C/C(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
Canonical SMILES	OpenEye OEToolkits	2.0.6	C/C=C/C(=O)N1CC[C@H](C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
InChI	InChI	1.03	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
InChIKey	InChI	1.03	ZHAZXTKPNSTGRP-OBNPVOHOSA-N

Related Resource References

Resource Name	Reference
PubChem	89455287

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