(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C12H23NO12 — CID 87290194

About (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 87290194) has the molecular formula C12H23NO12 and a molecular weight of 373.31 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• PubChem CID: 87290194
• Molecular Formula: C12H23NO12
• Molecular Weight: 373.31 g/mol
• Exact Mass: 373.12
• IUPAC Name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C6H13NO5.C6H10O7/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-6,8-11H,1,7H2;1-5,8-11H,(H,12,13)/t2-,3-,4-,5-,6-;2-,3+,4-,5-/m10/s1
• InChIKey: HMUBCRODSGHUNN-YPWLEUONSA-N
• XLogP: -6.54
• TPSA: 251.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	373.31
LogP ≤ 5	-6.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 87290194) is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

What is the SMILES notation for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The canonical SMILES for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.

What is the InChIKey of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The InChIKey is HMUBCRODSGHUNN-YPWLEUONSA-N. The full InChI is InChI=1S/C6H13NO5.C6H10O7/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-6,8-11H,1,7H2;1-5,8-11H,(H,12,13)/t2-,3-,4-,5-,6-;2-,3+,4-,5-/m10/s1.

What are the key properties of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 373.31 g/mol, XLogP of -6.54, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 87290194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).