[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate

C18H23BrN2O9 — CID 11060059

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@](OC(=O)C(C)(C)C)(n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23BrN2O9/c1-9(22)27-8-11-13(28-10(2)23)14(19)18(29-11,30-15(25)17(3,4)5)21-7-6-12(24)20-16(21)26/h6-7,11,13-14H,8H2,1-5H3,(H,20,24,26)/t11-,13-,14-,18-/m1/s1
InChIKeyZUOQYTGUKHOEPA-XWXWGSFUSA-N
MW491.29 g/mol
LogP0.39
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11060059) has the molecular formula C18H23BrN2O9 and a molecular weight of 491.29 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate
PubChem CID11060059
Molecular FormulaC18H23BrN2O9
Molecular Weight491.29 g/mol
Exact Mass490.06
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@H]1O[C@](OC(=O)C(C)(C)C)(n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23BrN2O9/c1-9(22)27-8-11-13(28-10(2)23)14(19)18(29-11,30-15(25)17(3,4)5)21-7-6-12(24)20-16(21)26/h6-7,11,13-14H,8H2,1-5H3,(H,20,24,26)/t11-,13-,14-,18-/m1/s1
InChIKeyZUOQYTGUKHOEPA-XWXWGSFUSA-N
XLogP0.39
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(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)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
CID 91168214
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 165408650
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(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,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10348324
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hexanoate
CID 155408771

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate (CID 11060059) is [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate is CC(=O)OC[C@H]1O[C@](OC(=O)C(C)(C)C)(n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ZUOQYTGUKHOEPA-XWXWGSFUSA-N. The full InChI is InChI=1S/C18H23BrN2O9/c1-9(22)27-8-11-13(28-10(2)23)14(19)18(29-11,30-15(25)17(3,4)5)21-7-6-12(24)20-16(21)26/h6-7,11,13-14H,8H2,1-5H3,(H,20,24,26)/t11-,13-,14-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 491.29 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11060059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).