methyl 4-[6-[[2,6-bis(azanyl)-5-nitro-pyrimidin-4-yl]amino]-5-oxidanylidene-hexan-3-yl]benzoate

Systemtic Name: methyl 4-[6-[[2,6-bis(azanyl)-5-nitro-pyrimidin-4-yl]amino]-5-oxidanylidene-hexan-3-yl]benzoate Openeye Name: methyl 4-[4-[(2,6-diamino-5-nitro-pyrimidin-4-yl)amino]-1-ethyl-3-oxo-butyl]benzoate CAS Name: 4-[6-[(2,6-diamino-5-nitro-4-pyrimidinyl)amino]-5-oxohexan-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[6-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-5-oxohexan-3-yl]benzoate Traditional Name: 4-[4-[(2,6-diamino-5-nitro-pyrimidin-4-yl)amino]-1-ethyl-3-keto-butyl]benzoic acid methyl ester Formula: C18H22N6O5 MolecularWeight: 402.40448

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(=O)CNC1=NC(=NC(=C1[N+](=O)[O-])N)N)C2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CCC(CC(=O)CNC1=NC(=NC(=C1[N+](=O)[O-])N)N)C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C18H22N6O5/c1-3-10(11-4-6-12(7-5-11)17(26)29-2)8-13(25)9-21-16-14(24(27)28)15(19)22-18(20)23-16/h4-7,10H,3,8-9H2,1-2H3,(H5,19,20,21,22,23)