8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione

Systemtic Name: 8-[(E)-3-chloranylbut-2-enyl]sulfanyl-3-methyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-[[(E)-3-chlorobut-2-enyl]thio]-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-3-methyl-xanthine Formula: C19H21ClN4O4S MolecularWeight: 436.91244

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCSC1=NC2=C(N1CC(COC3=CC=CC=C3)O)C(=O)NC(=O)N2C)Cl

Isomeric SMILES

C/C(=C\CSC1=NC2=C(N1C[C@H](COC3=CC=CC=C3)O)C(=O)NC(=O)N2C)/Cl

InChI

InChI=1S/C19H21ClN4O4S/c1-12(20)8-9-29-19-21-16-15(17(26)22-18(27)23(16)2)24(19)10-13(25)11-28-14-6-4-3-5-7-14/h3-8,13,25H,9-11H2,1-2H3,(H,22,26,27)/b12-8+/t13-/m1/s1