[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C12H15ClN2O8S — CID 121002322

IUPAC[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](Cl)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C12H15ClN2O8S/c1-6(16)22-10-7(5-21-24(2,19)20)23-11(9(10)13)15-4-3-8(17)14-12(15)18/h3-4,7,9-11H,5H2,1-2H3,(H,14,17,18)/t7-,9-,10-,11-/m1/s1
InChIKeyGRIFZFXKTGBVQB-QCNRFFRDSA-N
MW382.78 g/mol
LogP-1.05
Rot. Bonds5

About [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 121002322) has the molecular formula C12H15ClN2O8S and a molecular weight of 382.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID121002322
Molecular FormulaC12H15ClN2O8S
Molecular Weight382.78 g/mol
Exact Mass382.02
IUPAC Name[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](Cl)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C12H15ClN2O8S/c1-6(16)22-10-7(5-21-24(2,19)20)23-11(9(10)13)15-4-3-8(17)14-12(15)18/h3-4,7,9-11H,5H2,1-2H3,(H,14,17,18)/t7-,9-,10-,11-/m1/s1
InChIKeyGRIFZFXKTGBVQB-QCNRFFRDSA-N
XLogP-1.05
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylsulfamoyloxymethyl)oxolan-3-yl] acetate
CID 5274318
[(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
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
[(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)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(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
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 11246083

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 121002322) is [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](Cl)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is GRIFZFXKTGBVQB-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H15ClN2O8S/c1-6(16)22-10-7(5-21-24(2,19)20)23-11(9(10)13)15-4-3-8(17)14-12(15)18/h3-4,7,9-11H,5H2,1-2H3,(H,14,17,18)/t7-,9-,10-,11-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 382.78 g/mol, XLogP of -1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 121002322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).