[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate

C16H20N2O8S — CID 22792087

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20N2O8S/c1-7-5-18(16(27)17-14(7)22)15-13(25-10(4)21)12(24-9(3)20)11(26-15)6-23-8(2)19/h5,11-13,15H,6H2,1-4H3,(H,17,22,27)/t11-,12-,13-,15-/m1/s1
InChIKeyGLCCZIHBMBWIRV-RGCMKSIDSA-N
MW400.41 g/mol
LogP0.54
Rot. Bonds5

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 22792087) has the molecular formula C16H20N2O8S and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID22792087
Molecular FormulaC16H20N2O8S
Molecular Weight400.41 g/mol
Exact Mass400.09
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20N2O8S/c1-7-5-18(16(27)17-14(7)22)15-13(25-10(4)21)12(24-9(3)20)11(26-15)6-23-8(2)19/h5,11-13,15H,6H2,1-4H3,(H,17,22,27)/t11-,12-,13-,15-/m1/s1
InChIKeyGLCCZIHBMBWIRV-RGCMKSIDSA-N
XLogP0.54
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(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)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 171361605
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67460990

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 22792087) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is GLCCZIHBMBWIRV-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H20N2O8S/c1-7-5-18(16(27)17-14(7)22)15-13(25-10(4)21)12(24-9(3)20)11(26-15)6-23-8(2)19/h5,11-13,15H,6H2,1-4H3,(H,17,22,27)/t11-,12-,13-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 400.41 g/mol, XLogP of 0.54, 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)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22792087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).