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

C12H24N2O9 — CID 87645722

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

(2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal (PubChem CID 87645722) has the molecular formula C12H24N2O9 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal
• PubChem CID: 87645722
• Molecular Formula: C12H24N2O9
• Molecular Weight: 340.33 g/mol
• Exact Mass: 340.15
• IUPAC Name: (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal
• SMILES: N[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](N)C=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H24N2O9/c13-4(1-15)8(18)9(19)5(17)3-22-12-7(14)11(21)10(20)6(2-16)23-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
• InChIKey: FTAUCPHQWYMDQN-MTYFSTFDSA-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 (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal?

The IUPAC name of (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal (CID 87645722) is (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal.

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

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

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

The InChIKey is FTAUCPHQWYMDQN-MTYFSTFDSA-N. The full InChI is InChI=1S/C12H24N2O9/c13-4(1-15)8(18)9(19)5(17)3-22-12-7(14)11(21)10(20)6(2-16)23-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1.

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

(2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-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 (2S,3R,4S,5R)-2-amino-6-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxyhexanal is sourced from PubChem (CID 87645722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).