1-[3-(7-chloranyl-4-oxidanylidene-3-prop-2-enyl-quinazolin-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-(7-chloranyl-4-oxidanylidene-3-prop-2-enyl-quinazolin-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-(3-allyl-7-chloro-4-oxo-quinazolin-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(7-chloro-4-oxo-3-prop-2-enyl-2-quinazolinyl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(3-allyl-7-chloro-4-keto-quinazolin-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C21H21ClN6O3S MolecularWeight: 472.94784

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC4=C(C=CC(=C4)Cl)C(=O)N3CC=C

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC4=C(C=CC(=C4)Cl)C(=O)N3CC=C

InChI

InChI=1S/C21H21ClN6O3S/c1-4-8-27-18(29)14-7-6-13(22)11-15(14)24-20(27)32-10-5-9-28-19(30)16-17(23-12-25(16)2)26(3)21(28)31/h4,6-7,11-12H,1,5,8-10H2,2-3H3