(2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H29NO15 — CID 91860399

About (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91860399) has the molecular formula C17H29NO15 and a molecular weight of 487.41 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 91860399
• Molecular Formula: C17H29NO15
• Molecular Weight: 487.41 g/mol
• Exact Mass: 487.15
• IUPAC Name: (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C17H29NO15/c19-2-6(23)10(25)13-9(18-8(24)4-21)5(22)1-17(32-13,16(29)30)33-14-11(26)7(3-20)31-15(28)12(14)27/h5-7,9-15,19-23,25-28H,1-4H2,(H,18,24)(H,29,30)/t5-,6+,7+,9+,10+,11-,12+,13+,14-,15?,17-/m0/s1
• InChIKey: XGGMLCCNKNCBRK-MEVVNLJXSA-N
• XLogP: -7.08
• TPSA: 276.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	-7.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91860399) is (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is XGGMLCCNKNCBRK-MEVVNLJXSA-N. The full InChI is InChI=1S/C17H29NO15/c19-2-6(23)10(25)13-9(18-8(24)4-21)5(22)1-17(32-13,16(29)30)33-14-11(26)7(3-20)31-15(28)12(14)27/h5-7,9-15,19-23,25-28H,1-4H2,(H,18,24)(H,29,30)/t5-,6+,7+,9+,10+,11-,12+,13+,14-,15?,17-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 487.41 g/mol, XLogP of -7.08, 9 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91860399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).