(2S,3R)-3-phosphonatooxy-2-[7-(2-sulfonatoethyldisulfanyl)heptanoylamino]butanoate

Systemtic Name: (2S,3R)-3-phosphonatooxy-2-[7-(2-sulfonatoethyldisulfanyl)heptanoylamino]butanoate Openeye Name: (2S,3R)-3-phosphonatooxy-2-[7-(2-sulfonatoethyldisulfanyl)heptanoylamino]butanoate CAS Name: (2S,3R)-2-[[1-oxo-7-(2-sulfonatoethyldisulfanyl)heptyl]amino]-3-phosphonatooxybutanoate IUPAC Name: (2S,3R)-3-phosphonatooxy-2-[7-(2-sulfonatoethyldisulfanyl)heptanoylamino]butanoate Traditional Name: (2S,3R)-3-phosphato-2-[7-(2-sulfonatoethyldisulfanyl)heptanoylamino]butyrate Formula: C13H22NO10PS3-4 MolecularWeight: 479.483241

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)[O-])NC(=O)CCCCCCSSCCS(=O)(=O)[O-])OP(=O)([O-])[O-]

Isomeric SMILES

C[C@H]([C@@H](C(=O)[O-])NC(=O)CCCCCCSSCCS(=O)(=O)[O-])OP(=O)([O-])[O-]

InChI

InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1