3-[6-methyl-2-[2-[(7-nitro-3-oxidanylidene-4H-1,4-benzoxazin-6-yl)amino]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-1H-pyrimidin-5-yl]propanoic acid

Systemtic Name: 3-[6-methyl-2-[2-[(7-nitro-3-oxidanylidene-4H-1,4-benzoxazin-6-yl)amino]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-1H-pyrimidin-5-yl]propanoic acid Openeye Name: 3-[6-methyl-2-[2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxo-ethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid CAS Name: 3-[6-methyl-2-[[2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]propanoic acid IUPAC Name: 3-[6-methyl-2-[2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid Traditional Name: 3-[4-keto-2-[[2-keto-2-[(3-keto-7-nitro-4H-1,4-benzoxazin-6-yl)amino]ethyl]thio]-6-methyl-1H-pyrimidin-5-yl]propionic acid Formula: C18H17N5O8S MolecularWeight: 463.42128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SCC(=O)NC2=C(C=C3C(=C2)NC(=O)CO3)[N+](=O)[O-])CCC(=O)O

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SCC(=O)NC2=C(C=C3C(=C2)NC(=O)CO3)[N+](=O)[O-])CCC(=O)O

InChI

InChI=1S/C18H17N5O8S/c1-8-9(2-3-16(26)27)17(28)22-18(19-8)32-7-15(25)20-10-4-11-13(5-12(10)23(29)30)31-6-14(24)21-11/h4-5H,2-3,6-7H2,1H3,(H,20,25)(H,21,24)(H,26,27)(H,19,22,28)