3-methyl-9-(3-methylbutyl)-8-propan-2-ylsulfanyl-purine-2,6-dione

Systemtic Name: 3-methyl-9-(3-methylbutyl)-8-propan-2-ylsulfanyl-purine-2,6-dione Openeye Name: 9-isopentyl-8-isopropylsulfanyl-3-methyl-purine-2,6-dione CAS Name: 3-methyl-9-(3-methylbutyl)-8-(propan-2-ylthio)purine-2,6-dione IUPAC Name: 3-methyl-9-(3-methylbutyl)-8-propan-2-ylsulfanylpurine-2,6-dione Traditional Name: 9-isoamyl-8-(isopropylthio)-3-methyl-xanthine Formula: C14H22N4O2S MolecularWeight: 310.41508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(C(=O)NC(=O)N2C)N=C1SC(C)C

Isomeric SMILES

CC(C)CCN1C2=C(C(=O)NC(=O)N2C)N=C1SC(C)C

InChI

InChI=1S/C14H22N4O2S/c1-8(2)6-7-18-12-10(15-14(18)21-9(3)4)11(19)16-13(20)17(12)5/h8-9H,6-7H2,1-5H3,(H,16,19,20)