(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C12H12F3N3O3 — CID 167221999

IUPAC(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC#C[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H12F3N3O3/c1-2-7-10(20)9(19)6(5-21-7)17-11-16-4-3-8(18-11)12(13,14)15/h1,3-4,6-7,9-10,19-20H,5H2,(H,16,17,18)/t6-,7+,9+,10-/m0/s1
InChIKeyFEALIVLGNMYWGX-WDQPUEAGSA-N
MW303.24 g/mol
LogP0.03
Rot. Bonds2

About (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221999) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221999
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC#C[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H12F3N3O3/c1-2-7-10(20)9(19)6(5-21-7)17-11-16-4-3-8(18-11)12(13,14)15/h1,3-4,6-7,9-10,19-20H,5H2,(H,16,17,18)/t6-,7+,9+,10-/m0/s1
InChIKeyFEALIVLGNMYWGX-WDQPUEAGSA-N
XLogP0.03
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221999) is (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C#C[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is FEALIVLGNMYWGX-WDQPUEAGSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-2-7-10(20)9(19)6(5-21-7)17-11-16-4-3-8(18-11)12(13,14)15/h1,3-4,6-7,9-10,19-20H,5H2,(H,16,17,18)/t6-,7+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 303.24 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).