[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

C19H22N2O8S — CID 40778149

IUPAC[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O8S/c1-11-4-6-14(7-5-11)30(25,26)27-10-16-15(28-13(3)22)8-17(29-16)21-9-12(2)18(23)20-19(21)24/h4-7,9,15-17H,8,10H2,1-3H3,(H,20,23,24)/t15-,16-,17-/m1/s1
InChIKeyGHJVZRAILPFSAM-BRWVUGGUSA-N
MW438.46 g/mol
LogP0.78
Rot. Bonds6

About [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (PubChem CID 40778149) has the molecular formula C19H22N2O8S and a molecular weight of 438.46 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
PubChem CID40778149
Molecular FormulaC19H22N2O8S
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O8S/c1-11-4-6-14(7-5-11)30(25,26)27-10-16-15(28-13(3)22)8-17(29-16)21-9-12(2)18(23)20-19(21)24/h4-7,9,15-17H,8,10H2,1-3H3,(H,20,23,24)/t15-,16-,17-/m1/s1
InChIKeyGHJVZRAILPFSAM-BRWVUGGUSA-N
XLogP0.78
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 58981346
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 87477038
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811
[(2R,3S,5R)-2-[[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methylsulfanylphenoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14603451
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
[(2R,3S,5R)-2-[[fluoro(2,2,2-trifluoroethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 14102524
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (CID 40778149) is [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The InChIKey is GHJVZRAILPFSAM-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H22N2O8S/c1-11-4-6-14(7-5-11)30(25,26)27-10-16-15(28-13(3)22)8-17(29-16)21-9-12(2)18(23)20-19(21)24/h4-7,9,15-17H,8,10H2,1-3H3,(H,20,23,24)/t15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate has a molecular weight of 438.46 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 40778149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).