5-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8H-purin-7-ium-7-yl]ethyl]-1-(4-methoxycarbonylphenyl)-3-(2-methylsulfanylethyl)-4,6-bis(oxidanylidene)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Systemtic Name: 5-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-8H-purin-7-ium-7-yl]ethyl]-1-(4-methoxycarbonylphenyl)-3-(2-methylsulfanylethyl)-4,6-bis(oxidanylidene)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid Openeye Name: 5-[2-(1,3-dimethyl-2,6-dioxo-8H-purin-7-ium-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid CAS Name: 5-[2-(1,3-dimethyl-2,6-dioxo-8H-purin-7-ium-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-[2-(methylthio)ethyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid IUPAC Name: 5-[2-(1,3-dimethyl-2,6-dioxo-8H-purin-7-ium-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid Traditional Name: 1-(4-carbomethoxyphenyl)-5-[2-(2,6-diketo-1,3-dimethyl-8H-purin-7-ium-7-yl)ethyl]-4,6-diketo-3-[2-(methylthio)ethyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid Formula: C27H31N6O8S+ MolecularWeight: 599.63544

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC[N+](=C2C(=O)N(C1=O)C)CCN3C(=O)C4C(C3=O)C(NC4C5=CC=C(C=C5)C(=O)OC)(CCSC)C(=O)O

Isomeric SMILES

CN1C2=NC[N+](=C2C(=O)N(C1=O)C)CCN3C(=O)C4C(C3=O)C(NC4C5=CC=C(C=C5)C(=O)OC)(CCSC)C(=O)O

InChI

InChI=1S/C27H30N6O8S/c1-30-20-19(23(36)31(2)26(30)40)32(13-28-20)10-11-33-21(34)16-17(22(33)35)27(25(38)39,9-12-42-4)29-18(16)14-5-7-15(8-6-14)24(37)41-3/h5-8,16-18,29H,9-13H2,1-4H3/p+1