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

Systemtic Name: ethyl 4-[(3S)-3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]-4-nitro-butyl]benzoate Openeye Name: ethyl 4-[(3S)-3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-4-nitro-butyl]benzoate CAS Name: 4-[(3S)-3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate Traditional Name: 4-[(3S)-3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)-4-nitro-butyl]benzoic acid ethyl ester Formula: C17H21N5O5 MolecularWeight: 375.37914

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)CCC(C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)CC[C@H](C[N+](=O)[O-])C2=C(NC(=NC2=O)N)N

InChI

InChI=1S/C17H21N5O5/c1-2-27-16(24)11-6-3-10(4-7-11)5-8-12(9-22(25)26)13-14(18)20-17(19)21-15(13)23/h3-4,6-7,12H,2,5,8-9H2,1H3,(H5,18,19,20,21,23)/t12-/m1/s1