methyl 2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylethanoylamino]benzoate Openeye Name: methyl 2-[[2-(7-allyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetyl]amino]benzoate CAS Name: 2-[[2-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetyl]amino]benzoate Traditional Name: 2-[[2-[(7-allyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C20H21N5O5S MolecularWeight: 443.47624

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)NC3=CC=CC=C3C(=O)OC)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)NC3=CC=CC=C3C(=O)OC)CC=C

InChI

InChI=1S/C20H21N5O5S/c1-5-10-25-15-16(23(2)20(29)24(3)17(15)27)22-19(25)31-11-14(26)21-13-9-7-6-8-12(13)18(28)30-4/h5-9H,1,10-11H2,2-4H3,(H,21,26)