Structural Complex
Chemical ID: A1CSB
IUPAC Name: 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-propanoylpyrrolidin-3-yl]-7,9-dihydro-8H-purin-8-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1n(-c2ccc(Oc3ccccc3)cc2)c2cncnc2n1[C@@H]1CCNC1
InChI: InChI=1S/C21H19N5O2/c27-21-25(15-6-8-18(9-7-15)28-17-4-2-1-3-5-17)19-13-23-14-24-20(19)26(21)16-10-11-22-12-16/h1-9,13-14,16,22H,10-12H2/t16-/m1/s1
InChI Key: UIYDYVASLJWFBW-MRXNPFEDSA-N
Physiochemical Descriptor:
Formula: C24 H24 N6 O3
Molecular weight: 444.486
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-propanoylpyrrolidin-3-yl]-7,9-dihydro-8H-purin-8-one
OpenEye OEToolkits 3.1.0.0 6-azanyl-7-(4-phenoxyphenyl)-9-[(3~{R})-1-propanoylpyrrolidin-3-yl]purin-8-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCC(=O)N1CCC(C1)N1c2ncnc(N)c2N(C1=O)c1ccc(Oc2ccccc2)cc1
InChI InChI 1.06 InChI=1S/C24H24N6O3/c1-2-20(31)28-13-12-17(14-28)30-23-21(22(25)26-15-27-23)29(24(30)32)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h3-11,15,17H,2,12-14H2,1H3,(H2,25,26,27)/t17-/m1/s1
InChIKey InChI 1.06 KLRZBLZJXDMWHV-QGZVFWFLSA-N
SMILES_CANONICAL CACTVS 3.385 CCC(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES CACTVS 3.385 CCC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CC[C@H](C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
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