5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid

C15H14F3N5O5 — CID 171556706

About 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid

5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid (PubChem CID 171556706) has the molecular formula C15H14F3N5O5 and a molecular weight of 401.30 g/mol. Its IUPAC name is 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid
• PubChem CID: 171556706
• Molecular Formula: C15H14F3N5O5
• Molecular Weight: 401.30 g/mol
• Exact Mass: 401.09
• IUPAC Name: 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid
• SMILES: O=C(O)c1ncc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
• InChI: InChI=1S/C15H14F3N5O5/c16-15(17,18)8-3-19-4-9(22-8)23-10-11(25)7(24)5-28-12(10)6-1-20-13(14(26)27)21-2-6/h1-4,7,10-12,24-25H,5H2,(H,22,23)(H,26,27)/t7-,10+,11-,12+/m0/s1
• InChIKey: QGAFAIOZMLHXJN-FPQWWODTSA-N
• XLogP: 0.26
• TPSA: 150.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.30
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid?

The IUPAC name of 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid (CID 171556706) is 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid?

The canonical SMILES for 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid is O=C(O)c1ncc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1.

What is the InChIKey of 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid?

The InChIKey is QGAFAIOZMLHXJN-FPQWWODTSA-N. The full InChI is InChI=1S/C15H14F3N5O5/c16-15(17,18)8-3-19-4-9(22-8)23-10-11(25)7(24)5-28-12(10)6-1-20-13(14(26)27)21-2-6/h1-4,7,10-12,24-25H,5H2,(H,22,23)(H,26,27)/t7-,10+,11-,12+/m0/s1.

What are the key properties of 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid?

5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid has a molecular weight of 401.30 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 171556706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).