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

C12H16F3N3O4 — CID 171399942

IUPAC(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCOC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16F3N3O4/c1-21-5-7-10(20)9(19)6(4-22-7)17-8-2-3-16-11(18-8)12(13,14)15/h2-3,6-7,9-10,19-20H,4-5H2,1H3,(H,16,17,18)/t6-,7+,9+,10-/m0/s1
InChIKeySRYSUGFZAZHFQE-WDQPUEAGSA-N
MW323.27 g/mol
LogP0.04
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 171399942) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID171399942
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Name(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCOC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16F3N3O4/c1-21-5-7-10(20)9(19)6(4-22-7)17-8-2-3-16-11(18-8)12(13,14)15/h2-3,6-7,9-10,19-20H,4-5H2,1H3,(H,16,17,18)/t6-,7+,9+,10-/m0/s1
InChIKeySRYSUGFZAZHFQE-WDQPUEAGSA-N
XLogP0.04
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-Fluoroarabinosyl pyrimidine
CID 22847474
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180192
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
Fluoroarabinosyl pyrimidine
CID 129673579
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961612
Arabinosyl-pyrimidine
CID 22847476

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 171399942) is (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is COC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is SRYSUGFZAZHFQE-WDQPUEAGSA-N. The full InChI is InChI=1S/C12H16F3N3O4/c1-21-5-7-10(20)9(19)6(4-22-7)17-8-2-3-16-11(18-8)12(13,14)15/h2-3,6-7,9-10,19-20H,4-5H2,1H3,(H,16,17,18)/t6-,7+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 323.27 g/mol, XLogP of 0.04, 4 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-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171399942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).