(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol

C17H20N2O5 — CID 58843551

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cnccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H20N2O5/c20-9-13-14(21)15(22)16(23)17(24-13)11-3-1-2-10(6-11)7-12-8-18-4-5-19-12/h1-6,8,13-17,20-23H,7,9H2/t13-,14-,15+,16-,17+/m1/s1
InChIKeyILFZRYWKCLJIMC-UUAJXVIYSA-N
MW332.36 g/mol
LogP-0.42
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol (PubChem CID 58843551) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol
PubChem CID58843551
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cnccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H20N2O5/c20-9-13-14(21)15(22)16(23)17(24-13)11-3-1-2-10(6-11)7-12-8-18-4-5-19-12/h1-6,8,13-17,20-23H,7,9H2/t13-,14-,15+,16-,17+/m1/s1
InChIKeyILFZRYWKCLJIMC-UUAJXVIYSA-N
XLogP-0.42
TPSA115.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-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 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol (CID 58843551) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3cnccn3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is ILFZRYWKCLJIMC-UUAJXVIYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-9-13-14(21)15(22)16(23)17(24-13)11-3-1-2-10(6-11)7-12-8-18-4-5-19-12/h1-6,8,13-17,20-23H,7,9H2/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 332.36 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58843551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).