[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate

C22H22N2O8 — CID 10173616

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O8/c1-13(25)30-12-17-18(31-14(2)26)19(29-3)21(32-17)24-11-16(20(27)23-22(24)28)10-9-15-7-5-4-6-8-15/h4-8,11,17-19,21H,12H2,1-3H3,(H,23,27,28)/t17-,18-,19-,21-/m1/s1
InChIKeyIHWWMAYQRADMJT-ANTGDGSKSA-N
MW442.42 g/mol
LogP0.34
Rot. Bonds5

About [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate (PubChem CID 10173616) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
PubChem CID10173616
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O8/c1-13(25)30-12-17-18(31-14(2)26)19(29-3)21(32-17)24-11-16(20(27)23-22(24)28)10-9-15-7-5-4-6-8-15/h4-8,11,17-19,21H,12H2,1-3H3,(H,23,27,28)/t17-,18-,19-,21-/m1/s1
InChIKeyIHWWMAYQRADMJT-ANTGDGSKSA-N
XLogP0.34
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101179737
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(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,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 118262374
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-dimethoxyphosphoryl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102441747
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67460990
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate (CID 10173616) is [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate is CO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is IHWWMAYQRADMJT-ANTGDGSKSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-13(25)30-12-17-18(31-14(2)26)19(29-3)21(32-17)24-11-16(20(27)23-22(24)28)10-9-15-7-5-4-6-8-15/h4-8,11,17-19,21H,12H2,1-3H3,(H,23,27,28)/t17-,18-,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 442.42 g/mol, XLogP of 0.34, 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)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10173616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).