[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate

C16H20N2O8 — CID 67464764

IUPAC[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
SMILESC=CCc1cn([C@@H]2O[C@H](COC(=O)OC)C[C@H]2OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O8/c1-4-5-10-7-18(15(21)17-13(10)20)14-12(25-9(2)19)6-11(26-14)8-24-16(22)23-3/h4,7,11-12,14H,1,5-6,8H2,2-3H3,(H,17,20,21)/t11-,12+,14+/m0/s1
InChIKeyLUNLPFTXJRNOOJ-OUCADQQQSA-N
MW368.34 g/mol
LogP0.27
Rot. Bonds6

About [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 67464764) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
PubChem CID67464764
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
SMILESC=CCc1cn([C@@H]2O[C@H](COC(=O)OC)C[C@H]2OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O8/c1-4-5-10-7-18(15(21)17-13(10)20)14-12(25-9(2)19)6-11(26-14)8-24-16(22)23-3/h4,7,11-12,14H,1,5-6,8H2,2-3H3,(H,17,20,21)/t11-,12+,14+/m0/s1
InChIKeyLUNLPFTXJRNOOJ-OUCADQQQSA-N
XLogP0.27
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68941707
[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67463390
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 5279542
[(2S,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408818
[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate
CID 67463136
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 57260320
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate
CID 18633467

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate (CID 67464764) is [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate is C=CCc1cn([C@@H]2O[C@H](COC(=O)OC)C[C@H]2OC(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is LUNLPFTXJRNOOJ-OUCADQQQSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-4-5-10-7-18(15(21)17-13(10)20)14-12(25-9(2)19)6-11(26-14)8-24-16(22)23-3/h4,7,11-12,14H,1,5-6,8H2,2-3H3,(H,17,20,21)/t11-,12+,14+/m0/s1.
What are the key properties of [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 368.34 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 67464764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).