sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C16H24NNaO11 — CID 101219006

About sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 101219006) has the molecular formula C16H24NNaO11 and a molecular weight of 429.35 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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: sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 101219006
• Molecular Formula: C16H24NNaO11
• Molecular Weight: 429.35 g/mol
• Exact Mass: 429.12
• IUPAC Name: sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CC(C)C1=N[C@@H]2[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C16H25NO11.Na/c1-4(2)13-17-6-11(7(19)5(3-18)25-15(6)28-13)26-16-10(22)8(20)9(21)12(27-16)14(23)24;/h4-12,15-16,18-22H,3H2,1-2H3,(H,23,24);/q;+1/p-1/t5-,6+,7-,8+,9+,10-,11-,12+,15+,16-;/m1./s1
• InChIKey: HCZSFRQCRCXSFX-RKWDSDFTSA-M
• XLogP: -7.54
• TPSA: 190.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	-7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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 sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 101219006) is sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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 sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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 sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is CC(C)C1=N[C@@H]2[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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 HCZSFRQCRCXSFX-RKWDSDFTSA-M. The full InChI is InChI=1S/C16H25NO11.Na/c1-4(2)13-17-6-11(7(19)5(3-18)25-15(6)28-13)26-16-10(22)8(20)9(21)12(27-16)14(23)24;/h4-12,15-16,18-22H,3H2,1-2H3,(H,23,24);/q;+1/p-1/t5-,6+,7-,8+,9+,10-,11-,12+,15+,16-;/m1./s1.

What are the key properties of sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?

sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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 429.35 g/mol, XLogP of -7.54, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-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 101219006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).