(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol

C12H19N3O7 — CID 46885422

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(COCC3CO3)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N3O7/c16-2-8-9(17)10(18)11(19)12(22-8)15-1-6(13-14-15)3-20-4-7-5-21-7/h1,7-12,16-19H,2-5H2/t7?,8-,9+,10+,11-,12-/m1/s1
InChIKeyCFELELUHZIFTSP-KJHLGYONSA-N
MW317.30 g/mol
LogP-2.83
Rot. Bonds6

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 46885422) has the molecular formula C12H19N3O7 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID46885422
Molecular FormulaC12H19N3O7
Molecular Weight317.30 g/mol
Exact Mass317.12
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(COCC3CO3)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N3O7/c16-2-8-9(17)10(18)11(19)12(22-8)15-1-6(13-14-15)3-20-4-7-5-21-7/h1,7-12,16-19H,2-5H2/t7?,8-,9+,10+,11-,12-/m1/s1
InChIKeyCFELELUHZIFTSP-KJHLGYONSA-N
XLogP-2.83
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol (CID 46885422) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(COCC3CO3)nn2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is CFELELUHZIFTSP-KJHLGYONSA-N. The full InChI is InChI=1S/C12H19N3O7/c16-2-8-9(17)10(18)11(19)12(22-8)15-1-6(13-14-15)3-20-4-7-5-21-7/h1,7-12,16-19H,2-5H2/t7?,8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 317.30 g/mol, XLogP of -2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 46885422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).