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

C12H14F3N3O6S — CID 126639355

IUPACN-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1cn([C@@H]2O[C@H](CO)C(O)C2O)c(=S)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O6S/c13-12(14,15)10(23)16-1-4-2-18(11(25)17-8(4)22)9-7(21)6(20)5(3-19)24-9/h2,5-7,9,19-21H,1,3H2,(H,16,23)(H,17,22,25)/t5-,6?,7?,9-/m1/s1
InChIKeyDIECCRKGGDGADK-SZDPNDIZSA-N
MW385.32 g/mol
LogP-1.30
Rot. Bonds4

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

N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 126639355) has the molecular formula C12H14F3N3O6S and a molecular weight of 385.32 g/mol. Its IUPAC name is N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID126639355
Molecular FormulaC12H14F3N3O6S
Molecular Weight385.32 g/mol
Exact Mass385.06
IUPAC NameN-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1cn([C@@H]2O[C@H](CO)C(O)C2O)c(=S)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C12H14F3N3O6S/c13-12(14,15)10(23)16-1-4-2-18(11(25)17-8(4)22)9-7(21)6(20)5(3-19)24-9/h2,5-7,9,19-21H,1,3H2,(H,16,23)(H,17,22,25)/t5-,6?,7?,9-/m1/s1
InChIKeyDIECCRKGGDGADK-SZDPNDIZSA-N
XLogP-1.30
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 90230933
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylaminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 57194555
2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetic acid
CID 160860343
N-[[1-[(3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126544648
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
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]ethyl-methylazanium
CID 146037354
N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
CID 122592739
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 123994042
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
CID 87194780
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethenyl-2-sulfanylidenepyrimidin-4-one
CID 21456085
N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 123979274
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]prop-2-enoic acid
CID 23305935

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide (CID 126639355) is N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide is O=C(NCc1cn([C@@H]2O[C@H](CO)C(O)C2O)c(=S)[nH]c1=O)C(F)(F)F.
What is the InChIKey of N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is DIECCRKGGDGADK-SZDPNDIZSA-N. The full InChI is InChI=1S/C12H14F3N3O6S/c13-12(14,15)10(23)16-1-4-2-18(11(25)17-8(4)22)9-7(21)6(20)5(3-19)24-9/h2,5-7,9,19-21H,1,3H2,(H,16,23)(H,17,22,25)/t5-,6?,7?,9-/m1/s1.
What are the key properties of N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 385.32 g/mol, XLogP of -1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126639355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).