7-butyl-1-[2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-1-[2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-(5-chloro-2-thienyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-butyl-1-[2-(5-chloro-2-thiophenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-(5-chloro-2-thienyl)-2-keto-ethyl]xanthine Formula: C22H21ClN4O3S MolecularWeight: 456.94514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=C(S4)Cl

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C22H21ClN4O3S/c1-2-3-11-25-14-24-20-19(25)21(29)27(13-16(28)17-9-10-18(23)31-17)22(30)26(20)12-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3