(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

C12H21NO11 — CID 91844942

About (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 91844942) has the molecular formula C12H21NO11 and a molecular weight of 355.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 91844942
• Molecular Formula: C12H21NO11
• Molecular Weight: 355.30 g/mol
• Exact Mass: 355.11
• IUPAC Name: (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
• SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H21NO11/c13-3-5(16)4(15)2(1-14)22-12(3)24-8-6(17)7(18)11(21)23-9(8)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5-,6-,7-,8+,9+,11?,12-/m1/s1
• InChIKey: LRVGGYQLNPMIAR-KRLUWVLBSA-N
• XLogP: -5.34
• TPSA: 212.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	355.30
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (CID 91844942) is (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?

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

What is the InChIKey of (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LRVGGYQLNPMIAR-KRLUWVLBSA-N. The full InChI is InChI=1S/C12H21NO11/c13-3-5(16)4(15)2(1-14)22-12(3)24-8-6(17)7(18)11(21)23-9(8)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5-,6-,7-,8+,9+,11?,12-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 355.30 g/mol, XLogP of -5.34, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91844942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).