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

C12H23NO13Zn — CID 174788251

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

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc (PubChem CID 174788251) has the molecular formula C12H23NO13Zn and a molecular weight of 454.70 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc.

Molecular Properties

• Compound Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc
• PubChem CID: 174788251
• Molecular Formula: C12H23NO13Zn
• Molecular Weight: 454.70 g/mol
• Exact Mass: 453.05
• IUPAC Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc
• SMILES: N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=C(O)C(O)C(O)C(O)C(O)C(=O)O.[Zn]
• InChI: InChI=1S/C6H13NO5.C6H10O8.Zn/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h2-6,8-11H,1,7H2;1-4,7-10H,(H,11,12)(H,13,14);/t2-,3-,4-,5-,6?;;/m1../s1
• InChIKey: KXFVPICXWJIWJS-QOJDFBNTSA-N
• XLogP: -6.66
• TPSA: 271.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc (CID 174788251) is (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc.

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

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

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

The InChIKey is KXFVPICXWJIWJS-QOJDFBNTSA-N. The full InChI is InChI=1S/C6H13NO5.C6H10O8.Zn/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h2-6,8-11H,1,7H2;1-4,7-10H,(H,11,12)(H,13,14);/t2-,3-,4-,5-,6?;;/m1../s1.

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

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc has a molecular weight of 454.70 g/mol, XLogP of -6.66, 6 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc is sourced from PubChem (CID 174788251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).