(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C14H18F3N3O6 — CID 167221419

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](OCC2CO2)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18F3N3O6/c15-14(16,17)8-1-2-18-13(19-8)20-9-11(23)10(22)7(3-21)26-12(9)25-5-6-4-24-6/h1-2,6-7,9-12,21-23H,3-5H2,(H,18,19,20)/t6?,7-,9-,10+,11-,12+/m1/s1
InChIKeyQHRCKGZPNDCNKW-IAYUFQOSSA-N
MW381.31 g/mol
LogP-0.87
Rot. Bonds6

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221419) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221419
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESOC[C@H]1O[C@H](OCC2CO2)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18F3N3O6/c15-14(16,17)8-1-2-18-13(19-8)20-9-11(23)10(22)7(3-21)26-12(9)25-5-6-4-24-6/h1-2,6-7,9-12,21-23H,3-5H2,(H,18,19,20)/t6?,7-,9-,10+,11-,12+/m1/s1
InChIKeyQHRCKGZPNDCNKW-IAYUFQOSSA-N
XLogP-0.87
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

CID 165180153
CID 165180153
CID 165180187
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CID 165180234
CID 165180234
CID 167408442
CID 167408442
CID 167408480
CID 167408480
CID 167408535
CID 167408535
CID 167408654
CID 167408654
CID 168087400
CID 168087400
CID 168087405
CID 168087405
CID 171557748
CID 171557748
CID 165180198
CID 165180198
CID 166682093
CID 166682093

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221419) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is OC[C@H]1O[C@H](OCC2CO2)[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is QHRCKGZPNDCNKW-IAYUFQOSSA-N. The full InChI is InChI=1S/C14H18F3N3O6/c15-14(16,17)8-1-2-18-13(19-8)20-9-11(23)10(22)7(3-21)26-12(9)25-5-6-4-24-6/h1-2,6-7,9-12,21-23H,3-5H2,(H,18,19,20)/t6?,7-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 381.31 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).