(2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol

C13H16N2O3 — CID 170858118

IUPAC(2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol
SMILESC[C@H](O)[C@@H](O)[C@@H](O)Cc1cnc2ccccc2n1
InChIInChI=1S/C13H16N2O3/c1-8(16)13(18)12(17)6-9-7-14-10-4-2-3-5-11(10)15-9/h2-5,7-8,12-13,16-18H,6H2,1H3/t8-,12-,13+/m0/s1
InChIKeyFIHRKQYNLHWWHF-AQUOVQTQSA-N
MW248.28 g/mol
LogP0.27
Rot. Bonds4

About (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol

(2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol (PubChem CID 170858118) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol
PubChem CID170858118
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol
SMILESC[C@H](O)[C@@H](O)[C@@H](O)Cc1cnc2ccccc2n1
InChIInChI=1S/C13H16N2O3/c1-8(16)13(18)12(17)6-9-7-14-10-4-2-3-5-11(10)15-9/h2-5,7-8,12-13,16-18H,6H2,1H3/t8-,12-,13+/m0/s1
InChIKeyFIHRKQYNLHWWHF-AQUOVQTQSA-N
XLogP0.27
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol?
The IUPAC name of (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol (CID 170858118) is (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol?
The canonical SMILES for (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol is C[C@H](O)[C@@H](O)[C@@H](O)Cc1cnc2ccccc2n1.
What is the InChIKey of (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol?
The InChIKey is FIHRKQYNLHWWHF-AQUOVQTQSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(16)13(18)12(17)6-9-7-14-10-4-2-3-5-11(10)15-9/h2-5,7-8,12-13,16-18H,6H2,1H3/t8-,12-,13+/m0/s1.
What are the key properties of (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol?
(2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol has a molecular weight of 248.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-quinoxalin-2-ylpentane-2,3,4-triol is sourced from PubChem (CID 170858118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).