[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C19H22N2O8 — CID 163441075

IUPAC[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@]2(OCCO)COC(CO)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N2O8/c1-12-9-21(18(26)20-16(12)24)19(28-8-7-22)11-27-14(10-23)15(19)29-17(25)13-5-3-2-4-6-13/h2-6,9,14-15,22-23H,7-8,10-11H2,1H3,(H,20,24,26)/t14?,15-,19+/m1/s1
InChIKeyAYPMZHLJWPGOFE-ZDAZJVQBSA-N
MW406.39 g/mol
LogP-0.88
Rot. Bonds7

About [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 163441075) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID163441075
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@]2(OCCO)COC(CO)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N2O8/c1-12-9-21(18(26)20-16(12)24)19(28-8-7-22)11-27-14(10-23)15(19)29-17(25)13-5-3-2-4-6-13/h2-6,9,14-15,22-23H,7-8,10-11H2,1H3,(H,20,24,26)/t14?,15-,19+/m1/s1
InChIKeyAYPMZHLJWPGOFE-ZDAZJVQBSA-N
XLogP-0.88
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 129172697
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate
CID 170453119
[(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
[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
CID 101119425
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
1-[(2S,5S)-5-(hydroxymethyl)-2-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68866088

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 163441075) is [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is Cc1cn([C@]2(OCCO)COC(CO)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is AYPMZHLJWPGOFE-ZDAZJVQBSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-12-9-21(18(26)20-16(12)24)19(28-8-7-22)11-27-14(10-23)15(19)29-17(25)13-5-3-2-4-6-13/h2-6,9,14-15,22-23H,7-8,10-11H2,1H3,(H,20,24,26)/t14?,15-,19+/m1/s1.
What are the key properties of [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 406.39 g/mol, XLogP of -0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 163441075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).