2-[7-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoic acid

Systemtic Name: 2-[7-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoic acid Openeye Name: 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-purin-8-yl]sulfanylacetic acid CAS Name: 2-[[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]thio]acetic acid IUPAC Name: 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid Traditional Name: 2-[[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,6-diketo-1,3-dimethyl-purin-8-yl]thio]acetic acid Formula: C17H15ClN4O6S MolecularWeight: 438.8422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)O)CC3=CC4=C(C=C3Cl)OCO4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)O)CC3=CC4=C(C=C3Cl)OCO4

InChI

InChI=1S/C17H15ClN4O6S/c1-20-14-13(15(25)21(2)17(20)26)22(16(19-14)29-6-12(23)24)5-8-3-10-11(4-9(8)18)28-7-27-10/h3-4H,5-7H2,1-2H3,(H,23,24)