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

C14H16F3N3O5 — CID 169018969

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC#CCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C14H16F3N3O5/c1-2-3-24-10-4-9(14(15,16)17)19-13(20-10)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
InChIKeyKTAKGPNGNUMVSE-MDSNHJATSA-N
MW363.29 g/mol
LogP-0.60
Rot. Bonds5

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 169018969) 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-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID169018969
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC#CCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C14H16F3N3O5/c1-2-3-24-10-4-9(14(15,16)17)19-13(20-10)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
InChIKeyKTAKGPNGNUMVSE-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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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 168087407
[5-[[4-Methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methanol
CID 167524381
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 169018884
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982723
(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399954
2-[2-[2-[2-[[(3R,4R,5R,6R)-4-cyclopropyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
CID 171556574
2-(Hydroxymethyl)oxane-3,4-diol;4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 171556986
tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
CID 171557108
2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetic acid
CID 171558847
(2R,3R,4R,5R)-5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-ethyl-5-methylazepan-1-yl)methyl]-4-methyloxan-3-ol
CID 172239662
(2R,3R,4R,5S)-5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]oxane-3,4-diol
CID 172239807
tert-butyl N-[2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]ethyl]carbamate
CID 172239957

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 169018969) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C#CCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is KTAKGPNGNUMVSE-MDSNHJATSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-2-3-24-10-4-9(14(15,16)17)19-13(20-10)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-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-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-[[4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 169018969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).