tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

C12H17NNa4O19S3 — CID 140513422

About tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 140513422) has the molecular formula C12H17NNa4O19S3 and a molecular weight of 667.42 g/mol. Its IUPAC name is tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
• PubChem CID: 140513422
• Molecular Formula: C12H17NNa4O19S3
• Molecular Weight: 667.42 g/mol
• Exact Mass: 666.91
• IUPAC Name: tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
• SMILES: O=C([O-])C1O[C@@H](O)C(OS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H21NO19S3.4Na/c14-4-1-3(2-28-34(22,23)24)29-12(5(4)13-33(19,20)21)31-7-6(15)8(32-35(25,26)27)11(18)30-9(7)10(16)17;;;;/h3-9,11-15,18H,1-2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;/q;4*+1/p-4/t3?,4-,5?,6-,7+,8?,9?,11-,12-;;;;/m1..../s1
• InChIKey: RMTXJTZZTGAGQG-RPBXNGPFSA-J
• XLogP: -19.57
• TPSA: 330.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.42
LogP ≤ 5	-19.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?

The IUPAC name of tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate (CID 140513422) is tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate.

What is the SMILES notation for tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?

The canonical SMILES for tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate is O=C([O-])C1O[C@@H](O)C(OS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@H]1OC(COS(=O)(=O)[O-])C[C@@H](O)C1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?

The InChIKey is RMTXJTZZTGAGQG-RPBXNGPFSA-J. The full InChI is InChI=1S/C12H21NO19S3.4Na/c14-4-1-3(2-28-34(22,23)24)29-12(5(4)13-33(19,20)21)31-7-6(15)8(32-35(25,26)27)11(18)30-9(7)10(16)17;;;;/h3-9,11-15,18H,1-2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;/q;4*+1/p-4/t3?,4-,5?,6-,7+,8?,9?,11-,12-;;;;/m1..../s1.

What are the key properties of tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?

tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 667.42 g/mol, XLogP of -19.57, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 140513422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).