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

C17H18N2O6 — CID 57137294

IUPAC[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2CC(OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12?,13-,14-/m1/s1
InChIKeyCZRPYTUJUAJMJJ-ILMHWDKJSA-N
MW346.34 g/mol
LogP0.35
Rot. Bonds4

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

[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 57137294) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID57137294
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2CC(OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12?,13-,14-/m1/s1
InChIKeyCZRPYTUJUAJMJJ-ILMHWDKJSA-N
XLogP0.35
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
CID 169028824
2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 22858648
CID 11366205
CID 11366205
[(3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 174194938
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 150999983
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 57137294) is [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is Cc1cn([C@H]2CC(OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is CZRPYTUJUAJMJJ-ILMHWDKJSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12?,13-,14-/m1/s1.
What are the key properties of [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 346.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 57137294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).