(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol

C7H12N3O4+ — CID 5288586

IUPAC(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]21
InChIInChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1
InChIKeyQTNWFPNNMUCBLD-XZBKPIIZSA-O
MW202.19 g/mol
LogP-3.00
Rot. Bonds1

About (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol

(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol (PubChem CID 5288586) has the molecular formula C7H12N3O4+ and a molecular weight of 202.19 g/mol. Its IUPAC name is (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol.

Molecular Properties

Compound Name(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol
PubChem CID5288586
Molecular FormulaC7H12N3O4+
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]21
InChIInChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1
InChIKeyQTNWFPNNMUCBLD-XZBKPIIZSA-O
XLogP-3.00
TPSA113.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
The IUPAC name of (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol (CID 5288586) is (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol.
What is the SMILES notation for (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
The canonical SMILES for (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]21.
What is the InChIKey of (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
The InChIKey is QTNWFPNNMUCBLD-XZBKPIIZSA-O. The full InChI is InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1.
What are the key properties of (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol has a molecular weight of 202.19 g/mol, XLogP of -3.00, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol is sourced from PubChem (CID 5288586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).