[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

C23H28N2O10S — CID 87408766

IUPAC[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
SMILESCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C23H28N2O10S/c1-5-6-16-11-25(23(29)24-21(16)28)22-20(33-15(4)27)19(18(34-22)12-32-14(3)26)35-36(30,31)17-9-7-13(2)8-10-17/h7-11,18-20,22H,5-6,12H2,1-4H3,(H,24,28,29)/t18-,19+,20-,22-/m1/s1
InChIKeyAKMRSMVKHGTOKZ-XAPVIXHLSA-N
MW524.55 g/mol
LogP0.96
Rot. Bonds9

About [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (PubChem CID 87408766) has the molecular formula C23H28N2O10S and a molecular weight of 524.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
PubChem CID87408766
Molecular FormulaC23H28N2O10S
Molecular Weight524.55 g/mol
Exact Mass524.15
IUPAC Name[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
SMILESCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C23H28N2O10S/c1-5-6-16-11-25(23(29)24-21(16)28)22-20(33-15(4)27)19(18(34-22)12-32-14(3)26)35-36(30,31)17-9-7-13(2)8-10-17/h7-11,18-20,22H,5-6,12H2,1-4H3,(H,24,28,29)/t18-,19+,20-,22-/m1/s1
InChIKeyAKMRSMVKHGTOKZ-XAPVIXHLSA-N
XLogP0.96
TPSA160.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408934
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408706
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 141235804
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87409133
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10864192

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate (CID 87408766) is [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is CCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OC(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
The InChIKey is AKMRSMVKHGTOKZ-XAPVIXHLSA-N. The full InChI is InChI=1S/C23H28N2O10S/c1-5-6-16-11-25(23(29)24-21(16)28)22-20(33-15(4)27)19(18(34-22)12-32-14(3)26)35-36(30,31)17-9-7-13(2)8-10-17/h7-11,18-20,22H,5-6,12H2,1-4H3,(H,24,28,29)/t18-,19+,20-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 524.55 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 87408766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).