4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

C14H18N2O8 — CID 162478089

IUPAC4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
SMILES[2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C14H18N2O8/c1-7-5-16(14(22)15-13(7)21)10-4-8(9(6-17)23-10)24-12(20)3-2-11(18)19/h5,8-10,17H,2-4,6H2,1H3,(H,18,19)(H,15,21,22)/t8-,9-,10-/m1/s1/i17D
InChIKeyLNHXEKOMSMTWHB-DMRDMKMLSA-N
MW343.31 g/mol
LogP-1.10
Rot. Bonds7

About 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 162478089) has the molecular formula C14H18N2O8 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID162478089
Molecular FormulaC14H18N2O8
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
SMILES[2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)CCC(=O)O
InChIInChI=1S/C14H18N2O8/c1-7-5-16(14(22)15-13(7)21)10-4-8(9(6-17)23-10)24-12(20)3-2-11(18)19/h5,8-10,17H,2-4,6H2,1H3,(H,18,19)(H,15,21,22)/t8-,9-,10-/m1/s1/i17D
InChIKeyLNHXEKOMSMTWHB-DMRDMKMLSA-N
XLogP-1.10
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[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
1-[(2R,5R)-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57086822
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-azidobutanoate
CID 101494775
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 123229798
4-[(2R,3S,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 101485520
[(2R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 11-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-4-oxoundecanoate;tritiomethane
CID 159611243
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 162478089) is 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is [2H]OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is LNHXEKOMSMTWHB-DMRDMKMLSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-7-5-16(14(22)15-13(7)21)10-4-8(9(6-17)23-10)24-12(20)3-2-11(18)19/h5,8-10,17H,2-4,6H2,1H3,(H,18,19)(H,15,21,22)/t8-,9-,10-/m1/s1/i17D.
What are the key properties of 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 343.31 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 162478089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).