N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

C13H16F3N3O6S — CID 154475350

About N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 154475350) has the molecular formula C13H16F3N3O6S and a molecular weight of 399.35 g/mol. Its IUPAC name is N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 154475350
• Molecular Formula: C13H16F3N3O6S
• Molecular Weight: 399.35 g/mol
• Exact Mass: 399.07
• IUPAC Name: N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: CN(Cc1cn([C@@H]2OC(CO)C(O)C2O)c(=S)[nH]c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O6S/c1-18(11(24)13(14,15)16)2-5-3-19(12(26)17-9(5)23)10-8(22)7(21)6(4-20)25-10/h3,6-8,10,20-22H,2,4H2,1H3,(H,17,23,26)/t6?,7?,8?,10-/m1/s1
• InChIKey: JSJWOXIZNRMGDB-PKKLKZMXSA-N
• XLogP: -0.96
• TPSA: 128.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.35
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 154475350) is N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is CN(Cc1cn([C@@H]2OC(CO)C(O)C2O)c(=S)[nH]c1=O)C(=O)C(F)(F)F.

What is the InChIKey of N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is JSJWOXIZNRMGDB-PKKLKZMXSA-N. The full InChI is InChI=1S/C13H16F3N3O6S/c1-18(11(24)13(14,15)16)2-5-3-19(12(26)17-9(5)23)10-8(22)7(21)6(4-20)25-10/h3,6-8,10,20-22H,2,4H2,1H3,(H,17,23,26)/t6?,7?,8?,10-/m1/s1.

What are the key properties of N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?

N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 399.35 g/mol, XLogP of -0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 154475350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).