[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate

C25H24N2O7 — CID 10412106

IUPAC[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
SMILESCc1cn([C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24N2O7/c1-16-14-27(25(31)26-22(16)28)21-13-19(34-24(30)18-10-6-3-7-11-18)12-20(33-21)15-32-23(29)17-8-4-2-5-9-17/h2-11,14,19-21H,12-13,15H2,1H3,(H,26,28,31)/t19-,20+,21+/m1/s1
InChIKeyZBHIRFGVQZZEFA-HKBOAZHASA-N
MW464.47 g/mol
LogP2.61
Rot. Bonds6

About [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate

[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate (PubChem CID 10412106) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
PubChem CID10412106
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
SMILESCc1cn([C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H24N2O7/c1-16-14-27(25(31)26-22(16)28)21-13-19(34-24(30)18-10-6-3-7-11-18)12-20(33-21)15-32-23(29)17-8-4-2-5-9-17/h2-11,14,19-21H,12-13,15H2,1H3,(H,26,28,31)/t19-,20+,21+/m1/s1
InChIKeyZBHIRFGVQZZEFA-HKBOAZHASA-N
XLogP2.61
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
CID 11366205
CID 11366205
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11133924
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(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
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,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate (CID 10412106) is [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate is Cc1cn([C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate?
The InChIKey is ZBHIRFGVQZZEFA-HKBOAZHASA-N. The full InChI is InChI=1S/C25H24N2O7/c1-16-14-27(25(31)26-22(16)28)21-13-19(34-24(30)18-10-6-3-7-11-18)12-20(33-21)15-32-23(29)17-8-4-2-5-9-17/h2-11,14,19-21H,12-13,15H2,1H3,(H,26,28,31)/t19-,20+,21+/m1/s1.
What are the key properties of [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate?
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate has a molecular weight of 464.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10412106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).