3-[[4,6-bis(azanyl)-3-propyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-7-[[(2E)-2-ethoxyiminoethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-[[4,6-bis(azanyl)-3-propyl-4H-pyrimidin-3-ium-1-yl]sulfanylmethyl]-7-[[(2E)-2-ethoxyiminoethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-[(4,6-diamino-3-propyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-7-[[(2E)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[[(4,6-diamino-3-propyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-7-[[(2E)-2-ethoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-[(4,6-diamino-3-propyl-4H-pyrimidin-3-ium-1-yl)sulfanylmethyl]-7-[[(2E)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-[[(4,6-diamino-3-propyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-7-[[(2E)-2-ethyloximinoacetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C19H27N7O5S2 MolecularWeight: 497.59158

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)C=NOCC)SC2)C(=O)[O-]

Isomeric SMILES

CCC[N+]1=CN(C(=CC1N)N)SCC2=C(N3C(C(C3=O)NC(=O)/C=N/OCC)SC2)C(=O)[O-]

InChI

InChI=1S/C19H27N7O5S2/c1-3-5-24-10-25(13(21)6-12(24)20)33-9-11-8-32-18-15(23-14(27)7-22-31-4-2)17(28)26(18)16(11)19(29)30/h6-7,10,12,15,18H,3-5,8-9,20-21H2,1-2H3,(H-,23,27,29,30)/b22-7+