(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C17H22N2O4 — CID 11638295

IUPAC(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-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(CCCc3ccccc3)cn21
InChIInChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1
InChIKeyQMUUATILFYBNFB-LVQVYYBASA-N
MW318.37 g/mol
LogP0.36
Rot. Bonds5

About (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 11638295) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID11638295
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-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(CCCc3ccccc3)cn21
InChIInChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1
InChIKeyQMUUATILFYBNFB-LVQVYYBASA-N
XLogP0.36
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Anilinomethyl gluco-phenylimidazole
CID 5459372
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 10267025
GlcNAcstatin
CID 16098255
(5R,6R,7S,8S)-5-(Hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-A]pyridine-6,7,8-triol
CID 5288604
(5R,6R,7S,8R)-5,6,7,8-Tetrahydro-5-(hydroxymethyl)-2-(2-phenylethyl)-imidazo[1,2-a]pyridine-6,7,8-triol
CID 11312752
(5R,6R,7S,8R)-5,6,7,8-Tetrahydro-5-(hydroxymethyl)-2-(phenylaminomethyl)-imidazo[1,2-a]pyridine-6,7,8-triol
CID 11312770
2-[3-(4-Fluorophenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 74982389
N-[(5r,6r,7r,8s)-6,7-Dihydroxy-5-(Hydroxymethyl)-2-(2-Phenylethyl)-5,6,7,8-Tetrahydroimidazo[1,2-A]pyridin-8-Yl]-3-Sulfanylpropanamide
CID 52947684
N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]propanamide
CID 72199425
5-(Hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 74982387
2-[3-(4-Cyclohexylphenyl)propyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 74982388
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
CID 53358795

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 11638295) is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-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(CCCc3ccccc3)cn21.
What is the InChIKey of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is QMUUATILFYBNFB-LVQVYYBASA-N. The full InChI is InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1.
What are the key properties of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 318.37 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 11638295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).