[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate

C23H20N4O6 — CID 23883796

IUPAC[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cc(-n3cnc4ccccc43)c(=O)[nH]c2=O)CC1O)c1ccccc1
InChIInChI=1S/C23H20N4O6/c28-18-10-20(33-19(18)12-32-22(30)14-6-2-1-3-7-14)26-11-17(21(29)25-23(26)31)27-13-24-15-8-4-5-9-16(15)27/h1-9,11,13,18-20,28H,10,12H2,(H,25,29,31)
InChIKeyLJHWRPYXZLWHHG-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.38
Rot. Bonds5

About [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate

[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 23883796) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID23883796
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cc(-n3cnc4ccccc43)c(=O)[nH]c2=O)CC1O)c1ccccc1
InChIInChI=1S/C23H20N4O6/c28-18-10-20(33-19(18)12-32-22(30)14-6-2-1-3-7-14)26-11-17(21(29)25-23(26)31)27-13-24-15-8-4-5-9-16(15)27/h1-9,11,13,18-20,28H,10,12H2,(H,25,29,31)
InChIKeyLJHWRPYXZLWHHG-UHFFFAOYSA-N
XLogP1.38
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11133924
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
CID 11366205
CID 11366205
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 100906660
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037

Frequently Asked Questions

What is the IUPAC name of [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate (CID 23883796) is [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2cc(-n3cnc4ccccc43)c(=O)[nH]c2=O)CC1O)c1ccccc1.
What is the InChIKey of [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is LJHWRPYXZLWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c28-18-10-20(33-19(18)12-32-22(30)14-6-2-1-3-7-14)26-11-17(21(29)25-23(26)31)27-13-24-15-8-4-5-9-16(15)27/h1-9,11,13,18-20,28H,10,12H2,(H,25,29,31).
What are the key properties of [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate?
[5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 448.44 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(benzimidazol-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).