(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol

C15H19N3O5 — CID 46227346

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](n2cc(COc3ccccc3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19N3O5/c19-7-13-15(21)14(20)12(9-23-13)18-6-10(16-17-18)8-22-11-4-2-1-3-5-11/h1-6,12-15,19-21H,7-9H2/t12-,13+,14+,15-/m0/s1
InChIKeyYHELOQYZWOTXBB-YJNKXOJESA-N
MW321.33 g/mol
LogP-0.49
Rot. Bonds5

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol (PubChem CID 46227346) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol
PubChem CID46227346
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](n2cc(COc3ccccc3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H19N3O5/c19-7-13-15(21)14(20)12(9-23-13)18-6-10(16-17-18)8-22-11-4-2-1-3-5-11/h1-6,12-15,19-21H,7-9H2/t12-,13+,14+,15-/m0/s1
InChIKeyYHELOQYZWOTXBB-YJNKXOJESA-N
XLogP-0.49
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol (CID 46227346) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol is OC[C@H]1OC[C@H](n2cc(COc3ccccc3)nn2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol?
The InChIKey is YHELOQYZWOTXBB-YJNKXOJESA-N. The full InChI is InChI=1S/C15H19N3O5/c19-7-13-15(21)14(20)12(9-23-13)18-6-10(16-17-18)8-22-11-4-2-1-3-5-11/h1-6,12-15,19-21H,7-9H2/t12-,13+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol has a molecular weight of 321.33 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[4-(phenoxymethyl)triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 46227346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).