7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C18H19ClN4O4S MolecularWeight: 422.88586

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)CC(COC3=CC=C(C=C3)Cl)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)C[C@H](COC3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C18H19ClN4O4S/c1-3-8-28-18-20-15-14(16(25)21-17(26)22(15)2)23(18)9-12(24)10-27-13-6-4-11(19)5-7-13/h3-7,12,24H,1,8-10H2,2H3,(H,21,25,26)/t12-/m1/s1