(2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol

C18H25F3N6O5 — CID 169018918

About (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 169018918) has the molecular formula C18H25F3N6O5 and a molecular weight of 462.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 169018918
• Molecular Formula: C18H25F3N6O5
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.18
• IUPAC Name: (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: CC(C)(C)n1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1
• InChI: InChI=1S/C18H25F3N6O5/c1-17(2,3)27-5-9(25-26-27)7-32-16-23-12(18(19,20)21)4-13(24-16)22-10-8-31-11(6-28)15(30)14(10)29/h4-5,10-11,14-15,28-30H,6-8H2,1-3H3,(H,22,23,24)/t10-,11+,14+,15-/m0/s1
• InChIKey: NOVGVMGMONMDLA-DRABBMOASA-N
• XLogP: 0.31
• TPSA: 147.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 169018918) is (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is CC(C)(C)n1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1.

What is the InChIKey of (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is NOVGVMGMONMDLA-DRABBMOASA-N. The full InChI is InChI=1S/C18H25F3N6O5/c1-17(2,3)27-5-9(25-26-27)7-32-16-23-12(18(19,20)21)4-13(24-16)22-10-8-31-11(6-28)15(30)14(10)29/h4-5,10-11,14-15,28-30H,6-8H2,1-3H3,(H,22,23,24)/t10-,11+,14+,15-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol?

(2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 462.43 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-5-[[2-[(1-tert-butyltriazol-4-yl)methoxy]-6-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 169018918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).