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

C18H20N2O6 — CID 129172697

IUPAC[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
SMILESCc1cn([C@@H]2CCOC(CO)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O6/c1-11-9-20(18(24)19-16(11)22)13-7-8-25-14(10-21)15(13)26-17(23)12-5-3-2-4-6-12/h2-6,9,13-15,21H,7-8,10H2,1H3,(H,19,22,24)/t13-,14?,15+/m1/s1
InChIKeyRNSUQLQWKHEMBD-LOWNFYCTSA-N
MW360.37 g/mol
LogP0.39
Rot. Bonds4

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

[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate (PubChem CID 129172697) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
PubChem CID129172697
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
SMILESCc1cn([C@@H]2CCOC(CO)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O6/c1-11-9-20(18(24)19-16(11)22)13-7-8-25-14(10-21)15(13)26-17(23)12-5-3-2-4-6-12/h2-6,9,13-15,21H,7-8,10H2,1H3,(H,19,22,24)/t13-,14?,15+/m1/s1
InChIKeyRNSUQLQWKHEMBD-LOWNFYCTSA-N
XLogP0.39
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate with MolForge

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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
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
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,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(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
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 163441075
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2R,4R,5S)-4-benzoyloxy-2-(hydroxymethyl)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-3-yl] benzoate
CID 170453119

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
The IUPAC name of [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate (CID 129172697) is [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate is Cc1cn([C@@H]2CCOC(CO)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
The InChIKey is RNSUQLQWKHEMBD-LOWNFYCTSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11-9-20(18(24)19-16(11)22)13-7-8-25-14(10-21)15(13)26-17(23)12-5-3-2-4-6-12/h2-6,9,13-15,21H,7-8,10H2,1H3,(H,19,22,24)/t13-,14?,15+/m1/s1.
What are the key properties of [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate?
[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate has a molecular weight of 360.37 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate is sourced from PubChem (CID 129172697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).