3-methyl-8-[3-methyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]sulfanyl-7-propyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[3-methyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]sulfanyl-7-propyl-purine-2,6-dione Openeye Name: 3-methyl-8-(3-methyl-2,6-dioxo-7-propyl-purin-8-yl)sulfanyl-7-propyl-purine-2,6-dione CAS Name: 3-methyl-8-[(3-methyl-2,6-dioxo-7-propyl-8-purinyl)thio]-7-propylpurine-2,6-dione IUPAC Name: 3-methyl-8-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-7-propylpurine-2,6-dione Traditional Name: 8-[(2,6-diketo-3-methyl-7-propyl-purin-8-yl)thio]-3-methyl-7-propyl-xanthine Formula: C18H22N8O4S MolecularWeight: 446.48348

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1SC3=NC4=C(N3CCC)C(=O)NC(=O)N4C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1SC3=NC4=C(N3CCC)C(=O)NC(=O)N4C)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H22N8O4S/c1-5-7-25-9-11(23(3)15(29)21-13(9)27)19-17(25)31-18-20-12-10(26(18)8-6-2)14(28)22-16(30)24(12)4/h5-8H2,1-4H3,(H,21,27,29)(H,22,28,30)