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

Systemtic Name: 1-[3-(7-chloranyl-4-oxidanylidene-3-propan-2-yl-quinazolin-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-(7-chloro-3-isopropyl-4-oxo-quinazolin-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(7-chloro-4-oxo-3-propan-2-yl-2-quinazolinyl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(7-chloro-3-isopropyl-4-keto-quinazolin-2-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C21H23ClN6O3S MolecularWeight: 474.96372

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC(C)N1C(=O)C2=C(C=C(C=C2)Cl)N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H23ClN6O3S/c1-12(2)28-18(29)14-7-6-13(22)10-15(14)24-20(28)32-9-5-8-27-19(30)16-17(23-11-25(16)3)26(4)21(27)31/h6-7,10-12H,5,8-9H2,1-4H3