(4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

C16H25NO13 — CID 140507950

About (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

(4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 140507950) has the molecular formula C16H25NO13 and a molecular weight of 439.37 g/mol. Its IUPAC name is (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• PubChem CID: 140507950
• Molecular Formula: C16H25NO13
• Molecular Weight: 439.37 g/mol
• Exact Mass: 439.13
• IUPAC Name: (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• SMILES: CC(=O)O[C@H](COC(=O)C(C)O)[C@@H](O)[C@@H]1OC(O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO
• InChI: InChI=1S/C16H25NO13/c1-6(19)14(24)28-5-9(29-7(2)20)12(23)13-11(17-10(22)4-18)8(21)3-16(27,30-13)15(25)26/h6,8-9,11-13,18-19,21,23,27H,3-5H2,1-2H3,(H,17,22)(H,25,26)/t6?,8-,9+,11+,12+,13+,16?/m0/s1
• InChIKey: SUFKGZFCGYRSDP-WAZYNHBWSA-N
• XLogP: -4.40
• TPSA: 229.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The IUPAC name of (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 140507950) is (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The canonical SMILES for (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is CC(=O)O[C@H](COC(=O)C(C)O)[C@@H](O)[C@@H]1OC(O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO.

What is the InChIKey of (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The InChIKey is SUFKGZFCGYRSDP-WAZYNHBWSA-N. The full InChI is InChI=1S/C16H25NO13/c1-6(19)14(24)28-5-9(29-7(2)20)12(23)13-11(17-10(22)4-18)8(21)3-16(27,30-13)15(25)26/h6,8-9,11-13,18-19,21,23,27H,3-5H2,1-2H3,(H,17,22)(H,25,26)/t6?,8-,9+,11+,12+,13+,16?/m0/s1.

What are the key properties of (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

(4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 439.37 g/mol, XLogP of -4.40, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-6-[(1S,2R)-2-acetyloxy-1-hydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 140507950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).