(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C20H31F3N6O7 — CID 167524377

About (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167524377) has the molecular formula C20H31F3N6O7 and a molecular weight of 524.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 167524377
• Molecular Formula: C20H31F3N6O7
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.22
• IUPAC Name: (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
• SMILES: CN(c1nccc(C(F)(F)F)n1)[C@H]1CO[C@H](COCCOCCOCCOCCN=[N+]=[N-])[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H31F3N6O7/c1-29(19-25-3-2-16(27-19)20(21,22)23)14-12-36-15(18(31)17(14)30)13-35-11-10-34-9-8-33-7-6-32-5-4-26-28-24/h2-3,14-15,17-18,30-31H,4-13H2,1H3/t14-,15+,17+,18-/m0/s1
• InChIKey: KZQOYYHZIINDQL-IDCNUPLLSA-N
• XLogP: 0.80
• TPSA: 164.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167524377) is (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CN(c1nccc(C(F)(F)F)n1)[C@H]1CO[C@H](COCCOCCOCCOCCN=[N+]=[N-])[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

The InChIKey is KZQOYYHZIINDQL-IDCNUPLLSA-N. The full InChI is InChI=1S/C20H31F3N6O7/c1-29(19-25-3-2-16(27-19)20(21,22)23)14-12-36-15(18(31)17(14)30)13-35-11-10-34-9-8-33-7-6-32-5-4-26-28-24/h2-3,14-15,17-18,30-31H,4-13H2,1H3/t14-,15+,17+,18-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?

(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 524.50 g/mol, XLogP of 0.80, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167524377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).