(5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C16H16N2O4 — CID 11312611

IUPAC(5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C#Cc3ccccc3)cn21
InChIInChI=1S/C16H16N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,9H2/t12-,13-,14+,15+/m1/s1
InChIKeyMYCQSFHHCYIHIO-KBXIAJHMSA-N
MW300.31 g/mol
LogP-0.41
Rot. Bonds1

About (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

(5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 11312611) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID11312611
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C#Cc3ccccc3)cn21
InChIInChI=1S/C16H16N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,9H2/t12-,13-,14+,15+/m1/s1
InChIKeyMYCQSFHHCYIHIO-KBXIAJHMSA-N
XLogP-0.41
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 11312611) is (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C#Cc3ccccc3)cn21.
What is the InChIKey of (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is MYCQSFHHCYIHIO-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,9H2/t12-,13-,14+,15+/m1/s1.
What are the key properties of (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 300.31 g/mol, XLogP of -0.41, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(2-phenylethynyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 11312611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).