Structural Complex
Chemical ID: IVW
IUPAC Name: 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccccc4[nH]3)n(Cc3ccccc3)c12
InChI: InChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)
InChI Key: GLUWCNQLKSIYKQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H20 N6 O2
Molecular weight: 412.444
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)
InChIKey InChI 1.06 GLUWCNQLKSIYKQ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6
SMILES CACTVS 3.385 O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)Cc5[nH]c6ccccc6n5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)Cc5[nH]c6ccccc6n5
Chemical Database Mapping
Database Reference ID
PubChem 122506014
SureChEMBL SCHEMBL18036509
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