8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(3-chloranyl-2-oxidanyl-propyl)sulfanyl-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(3-chloro-2-hydroxy-propyl)sulfanyl-3-methyl-purine-2,6-dione CAS Name: 8-[(3-chloro-2-hydroxypropyl)thio]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(3-chloro-2-hydroxy-propyl)thio]-3-methyl-xanthine Formula: C16H17ClN4O3S MolecularWeight: 380.84918

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CCl)O)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CCl)O)CC3=CC=CC=C3

InChI

InChI=1S/C16H17ClN4O3S/c1-20-13-12(14(23)19-15(20)24)21(8-10-5-3-2-4-6-10)16(18-13)25-9-11(22)7-17/h2-6,11,22H,7-9H2,1H3,(H,19,23,24)