(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C13H16F3N3O5 — CID 171400147

IUPAC(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H16F3N3O5/c1-22-4-12-5-23-10(24-12)7(8(20)9(12)21)18-6-2-3-17-11(19-6)13(14,15)16/h2-3,7-10,20-21H,4-5H2,1H3,(H,17,18,19)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyPYIRYSRWRFSGJF-OMHSBUABSA-N
MW351.28 g/mol
LogP-0.23
Rot. Bonds4

About (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171400147) has the molecular formula C13H16F3N3O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171400147
Molecular FormulaC13H16F3N3O5
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Name(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H16F3N3O5/c1-22-4-12-5-23-10(24-12)7(8(20)9(12)21)18-6-2-3-17-11(19-6)13(14,15)16/h2-3,7-10,20-21H,4-5H2,1H3,(H,17,18,19)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyPYIRYSRWRFSGJF-OMHSBUABSA-N
XLogP-0.23
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171400147) is (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COC[C@@]12CO[C@@H](O1)[C@H](Nc1ccnc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is PYIRYSRWRFSGJF-OMHSBUABSA-N. The full InChI is InChI=1S/C13H16F3N3O5/c1-22-4-12-5-23-10(24-12)7(8(20)9(12)21)18-6-2-3-17-11(19-6)13(14,15)16/h2-3,7-10,20-21H,4-5H2,1H3,(H,17,18,19)/t7-,8-,9-,10+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 351.28 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171400147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).