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

C12H24N2O9 — CID 5461032

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

(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal (PubChem CID 5461032) has the molecular formula C12H24N2O9 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
• PubChem CID: 5461032
• Molecular Formula: C12H24N2O9
• Molecular Weight: 340.33 g/mol
• Exact Mass: 340.15
• IUPAC Name: (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
• SMILES: N[C@H]1[C@H](O[C@@H]([C@H](O)[C@@H](N)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
• InChIKey: VUALREFPJJODHZ-WELRSGGNSA-N
• XLogP: -5.62
• TPSA: 208.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	340.33
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal (CID 5461032) is (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal.

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

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

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

The InChIKey is VUALREFPJJODHZ-WELRSGGNSA-N. The full InChI is InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1.

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

(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal has a molecular weight of 340.33 g/mol, XLogP of -5.62, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal is sourced from PubChem (CID 5461032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).