3,7-dimethyl-1-[3-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 1-[3-[(4-keto-6-propyl-1H-pyrimidin-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C17H22N6O3S MolecularWeight: 390.45998

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=O)N=C(N1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CCCC1=CC(=O)N=C(N1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C17H22N6O3S/c1-4-6-11-9-12(24)20-16(19-11)27-8-5-7-23-15(25)13-14(18-10-21(13)2)22(3)17(23)26/h9-10H,4-8H2,1-3H3,(H,19,20,24)