trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate

C14H18NNa3O17S2 — CID 171374706

About trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate

trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 171374706) has the molecular formula C14H18NNa3O17S2 and a molecular weight of 605.39 g/mol. Its IUPAC name is trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 171374706
• Molecular Formula: C14H18NNa3O17S2
• Molecular Weight: 605.39 g/mol
• Exact Mass: 604.97
• IUPAC Name: trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C/C([O-])=N\[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H21NO17S2.3Na/c1-4(16)15-8-9(18)11(7(29-13(8)21)3-28-33(22,23)24)31-14-10(32-34(25,26)27)5(17)2-6(30-14)12(19)20;;;/h2,5,7-11,13-14,17-18,21H,3H2,1H3,(H,15,16)(H,19,20)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t5-,7+,8+,9+,10+,11+,13?,14-;;;/m0.../s1
• InChIKey: WRWNGZNBPYOKPM-NYNVPWSXSA-K
• XLogP: -15.38
• TPSA: 293.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.39
LogP ≤ 5	-15.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 171374706) is trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate is C/C([O-])=N\[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is WRWNGZNBPYOKPM-NYNVPWSXSA-K. The full InChI is InChI=1S/C14H21NO17S2.3Na/c1-4(16)15-8-9(18)11(7(29-13(8)21)3-28-33(22,23)24)31-14-10(32-34(25,26)27)5(17)2-6(30-14)12(19)20;;;/h2,5,7-11,13-14,17-18,21H,3H2,1H3,(H,15,16)(H,19,20)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t5-,7+,8+,9+,10+,11+,13?,14-;;;/m0.../s1.

What are the key properties of trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate?

trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 605.39 g/mol, XLogP of -15.38, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 171374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).