(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C17H22N2O4 — CID 53358795

IUPAC(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESCc1ccc(CCc2cn3c(n2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc1
InChIInChI=1S/C17H22N2O4/c1-10-2-4-11(5-3-10)6-7-12-8-19-13(9-20)14(21)15(22)16(23)17(19)18-12/h2-5,8,13-16,20-23H,6-7,9H2,1H3/t13-,14-,15+,16-/m1/s1
InChIKeyBTAMMKFBKZJUIA-LVQVYYBASA-N
MW318.37 g/mol
LogP0.28
Rot. Bonds4

About (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 53358795) 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-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID53358795
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESCc1ccc(CCc2cn3c(n2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc1
InChIInChI=1S/C17H22N2O4/c1-10-2-4-11(5-3-10)6-7-12-8-19-13(9-20)14(21)15(22)16(23)17(19)18-12/h2-5,8,13-16,20-23H,6-7,9H2,1H3/t13-,14-,15+,16-/m1/s1
InChIKeyBTAMMKFBKZJUIA-LVQVYYBASA-N
XLogP0.28
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (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) is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-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-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is Cc1ccc(CCc2cn3c(n2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc1.
What is the InChIKey of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is BTAMMKFBKZJUIA-LVQVYYBASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-2-4-11(5-3-10)6-7-12-8-19-13(9-20)14(21)15(22)16(23)17(19)18-12/h2-5,8,13-16,20-23H,6-7,9H2,1H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 318.37 g/mol, XLogP of 0.28, 4 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-[2-(4-methylphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 53358795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).