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

C16H22N2O9 — CID 90136209

IUPAC4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC(=O)CCC(=O)O)C1OC
InChIInChI=1S/C16H22N2O9/c1-8-6-18(16(23)17-14(8)22)15-13(27-11(21)5-4-10(19)20)12(25-3)9(26-15)7-24-2/h6,9,12-13,15H,4-5,7H2,1-3H3,(H,19,20)(H,17,22,23)/t9-,12?,13+,15-/m1/s1
InChIKeyHLMOHCOVYPCJHV-DAQINKSYSA-N
MW386.36 g/mol
LogP-0.82
Rot. Bonds8

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

4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 90136209) has the molecular formula C16H22N2O9 and a molecular weight of 386.36 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID90136209
Molecular FormulaC16H22N2O9
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC(=O)CCC(=O)O)C1OC
InChIInChI=1S/C16H22N2O9/c1-8-6-18(16(23)17-14(8)22)15-13(27-11(21)5-4-10(19)20)12(25-3)9(26-15)7-24-2/h6,9,12-13,15H,4-5,7H2,1-3H3,(H,19,20)(H,17,22,23)/t9-,12?,13+,15-/m1/s1
InChIKeyHLMOHCOVYPCJHV-DAQINKSYSA-N
XLogP-0.82
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167597041
1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59957186
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 162478089
4-amino-1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one;1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159514642
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 90136209) is 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC(=O)CCC(=O)O)C1OC.
What is the InChIKey of 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is HLMOHCOVYPCJHV-DAQINKSYSA-N. The full InChI is InChI=1S/C16H22N2O9/c1-8-6-18(16(23)17-14(8)22)15-13(27-11(21)5-4-10(19)20)12(25-3)9(26-15)7-24-2/h6,9,12-13,15H,4-5,7H2,1-3H3,(H,19,20)(H,17,22,23)/t9-,12?,13+,15-/m1/s1.
What are the key properties of 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 386.36 g/mol, XLogP of -0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-4-methoxy-5-(methoxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 90136209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).