[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate

C14H20N2O6 — CID 5301664

IUPAC[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
SMILESCCCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C14H20N2O6/c1-3-4-12(18)22-9-5-11(21-10(9)7-17)16-6-8(2)13(19)15-14(16)20/h6,9-11,17H,3-5,7H2,1-2H3,(H,15,19,20)
InChIKeyGWVBOBYCKWACFZ-UHFFFAOYSA-N
MW312.32 g/mol
LogP-0.16
Rot. Bonds5

About [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate

[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate (PubChem CID 5301664) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
PubChem CID5301664
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
SMILESCCCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C14H20N2O6/c1-3-4-12(18)22-9-5-11(21-10(9)7-17)16-6-8(2)13(19)15-14(16)20/h6,9-11,17H,3-5,7H2,1-2H3,(H,15,19,20)
InChIKeyGWVBOBYCKWACFZ-UHFFFAOYSA-N
XLogP-0.16
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775
4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 162478089
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167320681
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyloxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
CID 101165928
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
The IUPAC name of [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate (CID 5301664) is [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate.
What is the SMILES notation for [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
The canonical SMILES for [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate is CCCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO.
What is the InChIKey of [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
The InChIKey is GWVBOBYCKWACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-4-12(18)22-9-5-11(21-10(9)7-17)16-6-8(2)13(19)15-14(16)20/h6,9-11,17H,3-5,7H2,1-2H3,(H,15,19,20).
What are the key properties of [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate?
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate has a molecular weight of 312.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate is sourced from PubChem (CID 5301664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).