methyl 3-[[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-butyl-carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-butyl-carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-butyl-carbamoyl]-5-nitro-benzoate CAS Name: 3-[[(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-butylamino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-butylcarbamoyl]-5-nitrobenzoate Traditional Name: 3-[(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-butyl-carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C21H27N5O7 MolecularWeight: 461.46838

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=O)NC1=O)N(CCCC)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC)N

Isomeric SMILES

CCCCN1C(=C(C(=O)NC1=O)N(CCCC)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC)N

InChI

InChI=1S/C21H27N5O7/c1-4-6-8-24(16-17(22)25(9-7-5-2)21(30)23-18(16)27)19(28)13-10-14(20(29)33-3)12-15(11-13)26(31)32/h10-12H,4-9,22H2,1-3H3,(H,23,27,30)