(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C17H21F3N6O5 — CID 167222039

About (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167222039) has the molecular formula C17H21F3N6O5 and a molecular weight of 446.39 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 167222039
• Molecular Formula: C17H21F3N6O5
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.15
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
• SMILES: C=CCO[C@H]1O[C@H](Cn2cc(CO)nn2)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
• InChI: InChI=1S/C17H21F3N6O5/c1-2-5-30-15-12(23-16-21-4-3-11(22-16)17(18,19)20)14(29)13(28)10(31-15)7-26-6-9(8-27)24-25-26/h2-4,6,10,12-15,27-29H,1,5,7-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
• InChIKey: VGZBTSTZQFUKDT-LFHLZQBKSA-N
• XLogP: -0.29
• TPSA: 147.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167222039) is (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

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

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C=CCO[C@H]1O[C@H](Cn2cc(CO)nn2)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The InChIKey is VGZBTSTZQFUKDT-LFHLZQBKSA-N. The full InChI is InChI=1S/C17H21F3N6O5/c1-2-5-30-15-12(23-16-21-4-3-11(22-16)17(18,19)20)14(29)13(28)10(31-15)7-26-6-9(8-27)24-25-26/h2-4,6,10,12-15,27-29H,1,5,7-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1.

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

(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 446.39 g/mol, XLogP of -0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167222039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).