disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C14H19NNa2O14S — CID 101380032

About disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 101380032) has the molecular formula C14H19NNa2O14S and a molecular weight of 503.35 g/mol. Its IUPAC name is disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 101380032
• Molecular Formula: C14H19NNa2O14S
• Molecular Weight: 503.35 g/mol
• Exact Mass: 503.03
• IUPAC Name: disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CC1=N[C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C14H21NO14S.2Na/c1-3-15-5-10(6(16)4(27-13(5)26-3)2-25-30(22,23)24)28-14-9(19)7(17)8(18)11(29-14)12(20)21;;/h4-11,13-14,16-19H,2H2,1H3,(H,20,21)(H,22,23,24);;/q;2*+1/p-2/t4-,5-,6+,7+,8+,9-,10-,11+,13+,14-;;/m1../s1
• InChIKey: AYGXFRDEVPEHCD-LZBKNTKSSA-L
• XLogP: -11.68
• TPSA: 236.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	-11.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 101380032) is disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is CC1=N[C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is AYGXFRDEVPEHCD-LZBKNTKSSA-L. The full InChI is InChI=1S/C14H21NO14S.2Na/c1-3-15-5-10(6(16)4(27-13(5)26-3)2-25-30(22,23)24)28-14-9(19)7(17)8(18)11(29-14)12(20)21;;/h4-11,13-14,16-19H,2H2,1H3,(H,20,21)(H,22,23,24);;/q;2*+1/p-2/t4-,5-,6+,7+,8+,9-,10-,11+,13+,14-;;/m1../s1.

What are the key properties of disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 503.35 g/mol, XLogP of -11.68, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 101380032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).