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

C10H12F3N3O3 — CID 171557537

IUPAC(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)COC[C@@H]1O
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)7-1-2-14-9(16-7)15-5-3-19-4-6(17)8(5)18/h1-2,5-6,8,17-18H,3-4H2,(H,14,15,16)/t5-,6-,8+/m0/s1
InChIKeyOONOXSMHQNLVPJ-VMHSAVOQSA-N
MW279.22 g/mol
LogP0.03
Rot. Bonds2

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

(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557537) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID171557537
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)COC[C@@H]1O
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)7-1-2-14-9(16-7)15-5-3-19-4-6(17)8(5)18/h1-2,5-6,8,17-18H,3-4H2,(H,14,15,16)/t5-,6-,8+/m0/s1
InChIKeyOONOXSMHQNLVPJ-VMHSAVOQSA-N
XLogP0.03
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 171557537) is (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)COC[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is OONOXSMHQNLVPJ-VMHSAVOQSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c11-10(12,13)7-1-2-14-9(16-7)15-5-3-19-4-6(17)8(5)18/h1-2,5-6,8,17-18H,3-4H2,(H,14,15,16)/t5-,6-,8+/m0/s1.
What are the key properties of (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 279.22 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 (3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).