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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-azanyl-3-nitro-benzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-amino-3-nitro-benzoate CAS Name: 4-amino-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-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C17H18N6O6 MolecularWeight: 402.36142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H18N6O6/c1-20-9-19-14-13(20)15(24)22(17(26)21(14)2)6-3-7-29-16(25)10-4-5-11(18)12(8-10)23(27)28/h4-5,8-9H,3,6-7,18H2,1-2H3