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

C12H16F3N3O4 — CID 167222038

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCN(c1nccc(C(F)(F)F)n1)[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16F3N3O4/c1-18(6-5-22-7(4-19)10(21)9(6)20)11-16-3-2-8(17-11)12(13,14)15/h2-3,6-7,9-10,19-21H,4-5H2,1H3/t6-,7+,9+,10-/m0/s1
InChIKeyBOHXRVUGJXCGDE-WDQPUEAGSA-N
MW323.27 g/mol
LogP-0.59
Rot. Bonds3

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167222038) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167222038
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCN(c1nccc(C(F)(F)F)n1)[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16F3N3O4/c1-18(6-5-22-7(4-19)10(21)9(6)20)11-16-3-2-8(17-11)12(13,14)15/h2-3,6-7,9-10,19-21H,4-5H2,1H3/t6-,7+,9+,10-/m0/s1
InChIKeyBOHXRVUGJXCGDE-WDQPUEAGSA-N
XLogP-0.59
TPSA98.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167222038) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CN(c1nccc(C(F)(F)F)n1)[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BOHXRVUGJXCGDE-WDQPUEAGSA-N. The full InChI is InChI=1S/C12H16F3N3O4/c1-18(6-5-22-7(4-19)10(21)9(6)20)11-16-3-2-8(17-11)12(13,14)15/h2-3,6-7,9-10,19-21H,4-5H2,1H3/t6-,7+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 323.27 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167222038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).