[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate

C18H20N2O7 — CID 129152237

IUPAC[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(O)C[C@](CO)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O7/c1-17(25)9-18(10-21,11-26-14(23)12-5-3-2-4-6-12)27-15(17)20-8-7-13(22)19-16(20)24/h2-8,15,21,25H,9-11H2,1H3,(H,19,22,24)/t15-,17-,18+/m1/s1
InChIKeyXHDASYUITQBFEF-NXHRZFHOSA-N
MW376.37 g/mol
LogP-0.21
Rot. Bonds5

About [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate

[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 129152237) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
PubChem CID129152237
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(O)C[C@](CO)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O7/c1-17(25)9-18(10-21,11-26-14(23)12-5-3-2-4-6-12)27-15(17)20-8-7-13(22)19-16(20)24/h2-8,15,21,25H,9-11H2,1H3,(H,19,22,24)/t15-,17-,18+/m1/s1
InChIKeyXHDASYUITQBFEF-NXHRZFHOSA-N
XLogP-0.21
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
1-[(2R,5S)-5-(chloromethyl)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 162618608
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate (CID 129152237) is [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(O)C[C@](CO)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is XHDASYUITQBFEF-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-17(25)9-18(10-21,11-26-14(23)12-5-3-2-4-6-12)27-15(17)20-8-7-13(22)19-16(20)24/h2-8,15,21,25H,9-11H2,1H3,(H,19,22,24)/t15-,17-,18+/m1/s1.
What are the key properties of [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 376.37 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 129152237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).