[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate

C17H24N2O7S — CID 123229798

IUPAC[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
SMILESCSCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C17H24N2O7S/c1-10-7-19(17(23)18-16(10)22)14-6-12(13(25-14)8-24-9-27-3)26-15(21)5-4-11(2)20/h7,12-14H,4-6,8-9H2,1-3H3,(H,18,22,23)/t12-,13+,14+/m0/s1
InChIKeyDXORYKCNXNNARL-BFHYXJOUSA-N
MW400.45 g/mol
LogP0.75
Rot. Bonds9

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 123229798) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
PubChem CID123229798
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
SMILESCSCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C17H24N2O7S/c1-10-7-19(17(23)18-16(10)22)14-6-12(13(25-14)8-24-9-27-3)26-15(21)5-4-11(2)20/h7,12-14H,4-6,8-9H2,1-3H3,(H,18,22,23)/t12-,13+,14+/m0/s1
InChIKeyDXORYKCNXNNARL-BFHYXJOUSA-N
XLogP0.75
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 162478089
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
[(2R,3R,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 71028552
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate
CID 54175678
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate (CID 123229798) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate is CSCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate?
The InChIKey is DXORYKCNXNNARL-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-10-7-19(17(23)18-16(10)22)14-6-12(13(25-14)8-24-9-27-3)26-15(21)5-4-11(2)20/h7,12-14H,4-6,8-9H2,1-3H3,(H,18,22,23)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate?
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 400.45 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 123229798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).