3-butyl-7-methyl-8-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[(4-oxo-6-propyl-1H-pyrimidin-2-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-8-[[(4-keto-6-propyl-1H-pyrimidin-2-yl)thio]methyl]-7-methyl-xanthine Formula: C18H24N6O3S MolecularWeight: 404.48656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=O)C=C(N3)CCC)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=O)C=C(N3)CCC)C

InChI

InChI=1S/C18H24N6O3S/c1-4-6-8-24-15-14(16(26)22-18(24)27)23(3)12(20-15)10-28-17-19-11(7-5-2)9-13(25)21-17/h9H,4-8,10H2,1-3H3,(H,19,21,25)(H,22,26,27)