3-butyl-7-cyclopentyl-1-[(9-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-cyclopentyl-1-[(9-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-cyclopentyl-1-[(9-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-cyclopentyl-1-[(9-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-cyclopentyl-1-[(9-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-cyclopentyl-1-[(4-keto-9-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]xanthine Formula: C24H29N6O3+ MolecularWeight: 449.52546

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=O)[N+]4=CC=CC(=C4N3)C)N(C=N2)C5CCCC5

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=O)[N+]4=CC=CC(=C4N3)C)N(C=N2)C5CCCC5

InChI

InChI=1S/C24H28N6O3/c1-3-4-11-28-22-20(30(15-25-22)18-9-5-6-10-18)23(32)29(24(28)33)14-17-13-19(31)27-12-7-8-16(2)21(27)26-17/h7-8,12-13,15,18H,3-6,9-11,14H2,1-2H3/p+1