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

C14H16F3N3O5 — CID 169018884

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESC#CCOc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3N3O5/c1-2-3-24-13-19-9(14(15,16)17)4-10(20-13)18-7-6-25-8(5-21)12(23)11(7)22/h1,4,7-8,11-12,21-23H,3,5-6H2,(H,18,19,20)/t7-,8+,11+,12-/m0/s1
InChIKeyLDZAOJYPSCFDNP-MDSNHJATSA-N
MW363.29 g/mol
LogP-0.60
Rot. Bonds5

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 169018884) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID169018884
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESC#CCOc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3N3O5/c1-2-3-24-13-19-9(14(15,16)17)4-10(20-13)18-7-6-25-8(5-21)12(23)11(7)22/h1,4,7-8,11-12,21-23H,3,5-6H2,(H,18,19,20)/t7-,8+,11+,12-/m0/s1
InChIKeyLDZAOJYPSCFDNP-MDSNHJATSA-N
XLogP-0.60
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 169018884) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is C#CCOc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is LDZAOJYPSCFDNP-MDSNHJATSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-2-3-24-13-19-9(14(15,16)17)4-10(20-13)18-7-6-25-8(5-21)12(23)11(7)22/h1,4,7-8,11-12,21-23H,3,5-6H2,(H,18,19,20)/t7-,8+,11+,12-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 363.29 g/mol, XLogP of -0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 169018884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).