(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C15H17F3N6O3 — CID 171556834

About (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556834) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 171556834
• Molecular Formula: C15H17F3N6O3
• Molecular Weight: 386.33 g/mol
• Exact Mass: 386.13
• IUPAC Name: (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• SMILES: O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1ncccn1
• InChI: InChI=1S/C15H17F3N6O3/c16-15(17,18)10-5-19-6-11(24-10)23-8-7-27-9(13(26)12(8)25)4-22-14-20-2-1-3-21-14/h1-3,5-6,8-9,12-13,25-26H,4,7H2,(H,23,24)(H,20,21,22)/t8-,9+,12+,13-/m0/s1
• InChIKey: UJOYHJMKPCMPMK-ZFWZSOMGSA-N
• XLogP: 0.30
• TPSA: 125.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.33
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556834) is (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNc1ncccn1.

What is the InChIKey of (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The InChIKey is UJOYHJMKPCMPMK-ZFWZSOMGSA-N. The full InChI is InChI=1S/C15H17F3N6O3/c16-15(17,18)10-5-19-6-11(24-10)23-8-7-27-9(13(26)12(8)25)4-22-14-20-2-1-3-21-14/h1-3,5-6,8-9,12-13,25-26H,4,7H2,(H,23,24)(H,20,21,22)/t8-,9+,12+,13-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 386.33 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).