[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate

C13H16N2O7S — CID 58978842

IUPAC[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](S)C1OC(C)=O
InChIInChI=1S/C13H16N2O7S/c1-6(16)20-5-8-10(21-7(2)17)11(23)12(22-8)15-4-3-9(18)14-13(15)19/h3-4,8,10-12,23H,5H2,1-2H3,(H,14,18,19)/t8-,10?,11+,12-/m1/s1
InChIKeyXFXJNLDAGVXCDD-LABGDYGKSA-N
MW344.35 g/mol
LogP-0.77
Rot. Bonds4

About [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate

[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate (PubChem CID 58978842) has the molecular formula C13H16N2O7S and a molecular weight of 344.35 g/mol. Its IUPAC name is [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
PubChem CID58978842
Molecular FormulaC13H16N2O7S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](S)C1OC(C)=O
InChIInChI=1S/C13H16N2O7S/c1-6(16)20-5-8-10(21-7(2)17)11(23)12(22-8)15-4-3-9(18)14-13(15)19/h3-4,8,10-12,23H,5H2,1-2H3,(H,14,18,19)/t8-,10?,11+,12-/m1/s1
InChIKeyXFXJNLDAGVXCDD-LABGDYGKSA-N
XLogP-0.77
TPSA116.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
[(1R,2R,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-3-oxa-6-thiabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 71381342
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] phosphate
CID 23241814
[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 121002322
[(2R,3R,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 13267972
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate (CID 58978842) is [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](S)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate?
The InChIKey is XFXJNLDAGVXCDD-LABGDYGKSA-N. The full InChI is InChI=1S/C13H16N2O7S/c1-6(16)20-5-8-10(21-7(2)17)11(23)12(22-8)15-4-3-9(18)14-13(15)19/h3-4,8,10-12,23H,5H2,1-2H3,(H,14,18,19)/t8-,10?,11+,12-/m1/s1.
What are the key properties of [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate?
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate has a molecular weight of 344.35 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 58978842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).