3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C20H22N6O6 MolecularWeight: 442.42528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC(=C(C=C3)NC4CC4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CC(=C(C=C3)NC4CC4)[N+](=O)[O-]

InChI

InChI=1S/C20H22N6O6/c1-23-11-21-17-16(23)18(27)25(20(29)24(17)2)8-3-9-32-19(28)12-4-7-14(22-13-5-6-13)15(10-12)26(30)31/h4,7,10-11,13,22H,3,5-6,8-9H2,1-2H3