[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate

C21H18N4O10S — CID 10324301

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2c(C#N)cc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@]1(C#N)OS(C)(=O)=O
InChIInChI=1S/C21H18N4O10S/c1-12(26)33-17-18(25-14(9-22)8-16(27)24-20(25)29)34-15(21(17,11-23)35-36(2,30)31)10-32-19(28)13-6-4-3-5-7-13/h3-8,15,17-18H,10H2,1-2H3,(H,24,27,29)/t15-,17+,18-,21-/m1/s1
InChIKeyUUOGYWIMRKWKHW-LNNXQNCSSA-N
MW518.46 g/mol
LogP-0.67
Rot. Bonds7

About [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate (PubChem CID 10324301) has the molecular formula C21H18N4O10S and a molecular weight of 518.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate
PubChem CID10324301
Molecular FormulaC21H18N4O10S
Molecular Weight518.46 g/mol
Exact Mass518.07
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](n2c(C#N)cc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@]1(C#N)OS(C)(=O)=O
InChIInChI=1S/C21H18N4O10S/c1-12(26)33-17-18(25-14(9-22)8-16(27)24-20(25)29)34-15(21(17,11-23)35-36(2,30)31)10-32-19(28)13-6-4-3-5-7-13/h3-8,15,17-18H,10H2,1-2H3,(H,24,27,29)/t15-,17+,18-,21-/m1/s1
InChIKeyUUOGYWIMRKWKHW-LNNXQNCSSA-N
XLogP-0.67
TPSA207.64 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 12043203
[(2S,3S,4R,5S)-3-cyano-4-hydroxy-3-(methanesulfonamido)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11236621
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
CID 18660675
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10746074
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90448852
[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164882068
diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate
CID 146276818
1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione
CID 11080472
[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate
CID 14991788
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate (CID 10324301) is [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](n2c(C#N)cc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@]1(C#N)OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is UUOGYWIMRKWKHW-LNNXQNCSSA-N. The full InChI is InChI=1S/C21H18N4O10S/c1-12(26)33-17-18(25-14(9-22)8-16(27)24-20(25)29)34-15(21(17,11-23)35-36(2,30)31)10-32-19(28)13-6-4-3-5-7-13/h3-8,15,17-18H,10H2,1-2H3,(H,24,27,29)/t15-,17+,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 518.46 g/mol, XLogP of -0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-3-cyano-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10324301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).