2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide

C13H16F3N3O6S — CID 88873047

IUPAC2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
SMILESO=C(NCc1cn(C2CC(OCS)C(CO)O2)c(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O6S/c14-13(15,16)11(22)17-2-6-3-19(12(23)18-10(6)21)9-1-7(24-5-26)8(4-20)25-9/h3,7-9,20,26H,1-2,4-5H2,(H,17,22)(H,18,21,23)
InChIKeyQJQKWULHGCVOIR-UHFFFAOYSA-N
MW399.35 g/mol
LogP-0.73
Rot. Bonds6

About 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide (PubChem CID 88873047) has the molecular formula C13H16F3N3O6S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
PubChem CID88873047
Molecular FormulaC13H16F3N3O6S
Molecular Weight399.35 g/mol
Exact Mass399.07
IUPAC Name2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
SMILESO=C(NCc1cn(C2CC(OCS)C(CO)O2)c(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O6S/c14-13(15,16)11(22)17-2-6-3-19(12(23)18-10(6)21)9-1-7(24-5-26)8(4-20)25-9/h3,7-9,20,26H,1-2,4-5H2,(H,17,22)(H,18,21,23)
InChIKeyQJQKWULHGCVOIR-UHFFFAOYSA-N
XLogP-0.73
TPSA122.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57282848
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
N-[[4-amino-1-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89345352
N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 173484328
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide
CID 88967462
N-[[1-[(3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 126544648
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
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
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide (CID 88873047) is 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide is O=C(NCc1cn(C2CC(OCS)C(CO)O2)c(=O)[nH]c1=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
The InChIKey is QJQKWULHGCVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O6S/c14-13(15,16)11(22)17-2-6-3-19(12(23)18-10(6)21)9-1-7(24-5-26)8(4-20)25-9/h3,7-9,20,26H,1-2,4-5H2,(H,17,22)(H,18,21,23).
What are the key properties of 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide has a molecular weight of 399.35 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 88873047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).