7-butyl-3-(phenylmethyl)-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[4-(1,2,4-triazol-1-yl)phenyl]xanthine Formula: C24H23N7O2 MolecularWeight: 441.48512

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1C3=CC=C(C=C3)N4C=NC=N4)N(C(=O)NC2=O)CC5=CC=CC=C5

Isomeric SMILES

CCCCN1C2=C(N=C1C3=CC=C(C=C3)N4C=NC=N4)N(C(=O)NC2=O)CC5=CC=CC=C5

InChI

InChI=1S/C24H23N7O2/c1-2-3-13-29-20-22(30(24(33)28-23(20)32)14-17-7-5-4-6-8-17)27-21(29)18-9-11-19(12-10-18)31-16-25-15-26-31/h4-12,15-16H,2-3,13-14H2,1H3,(H,28,32,33)