8-[(2R)-3-chloranyl-2-oxidanyl-propyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(2R)-3-chloranyl-2-oxidanyl-propyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(2R)-3-chloro-2-hydroxy-propyl]sulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[(2R)-3-chloro-2-hydroxypropyl]thio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[(2R)-3-chloro-2-hydroxy-propyl]thio]-1,3-dimethyl-xanthine Formula: C17H19ClN4O3S MolecularWeight: 394.87576

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CCl)O)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC[C@H](CCl)O)CC3=CC=CC=C3

InChI

InChI=1S/C17H19ClN4O3S/c1-20-14-13(15(24)21(2)17(20)25)22(9-11-6-4-3-5-7-11)16(19-14)26-10-12(23)8-18/h3-7,12,23H,8-10H2,1-2H3/t12-/m0/s1