(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol

C14H17N3O8 — CID 136960658

About (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol

(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 136960658) has the molecular formula C14H17N3O8 and a molecular weight of 355.30 g/mol. Its IUPAC name is (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
• PubChem CID: 136960658
• Molecular Formula: C14H17N3O8
• Molecular Weight: 355.30 g/mol
• Exact Mass: 355.10
• IUPAC Name: (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
• SMILES: OCC1O[C@@H](n2cc(-c3cc(O)c(O)c(O)c3)nn2)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C14H17N3O8/c18-4-9-11(22)12(23)13(24)14(25-9)17-3-6(15-16-17)5-1-7(19)10(21)8(20)2-5/h1-3,9,11-14,18-24H,4H2/t9?,11-,12?,13+,14-/m1/s1
• InChIKey: GYGQUUXNGMRWTR-TZHDYLEFSA-N
• XLogP: -1.97
• TPSA: 181.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	355.30
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol?

The IUPAC name of (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol (CID 136960658) is (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol.

What is the SMILES notation for (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol?

The canonical SMILES for (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol is OCC1O[C@@H](n2cc(-c3cc(O)c(O)c(O)c3)nn2)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol?

The InChIKey is GYGQUUXNGMRWTR-TZHDYLEFSA-N. The full InChI is InChI=1S/C14H17N3O8/c18-4-9-11(22)12(23)13(24)14(25-9)17-3-6(15-16-17)5-1-7(19)10(21)8(20)2-5/h1-3,9,11-14,18-24H,4H2/t9?,11-,12?,13+,14-/m1/s1.

What are the key properties of (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol?

(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 355.30 g/mol, XLogP of -1.97, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 136960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).