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

C31H26N2O8 — CID 11432871

IUPAC[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C31H26N2O8/c1-20-18-32(31(38)33(27(20)34)28(35)21-11-5-2-6-12-21)26-17-24(41-30(37)23-15-9-4-10-16-23)25(40-26)19-39-29(36)22-13-7-3-8-14-22/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1
InChIKeyMAHIRKNNFFMDSA-TWJOJJKGSA-N
MW554.56 g/mol
LogP3.38
Rot. Bonds7

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

[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 11432871) has the molecular formula C31H26N2O8 and a molecular weight of 554.56 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID11432871
Molecular FormulaC31H26N2O8
Molecular Weight554.56 g/mol
Exact Mass554.17
IUPAC Name[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C31H26N2O8/c1-20-18-32(31(38)33(27(20)34)28(35)21-11-5-2-6-12-21)26-17-24(41-30(37)23-15-9-4-10-16-23)25(40-26)19-39-29(36)22-13-7-3-8-14-22/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1
InChIKeyMAHIRKNNFFMDSA-TWJOJJKGSA-N
XLogP3.38
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 11556497
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
CID 11366205
CID 11366205
[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
CID 136505455
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid
CID 102260396

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (CID 11432871) is [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is MAHIRKNNFFMDSA-TWJOJJKGSA-N. The full InChI is InChI=1S/C31H26N2O8/c1-20-18-32(31(38)33(27(20)34)28(35)21-11-5-2-6-12-21)26-17-24(41-30(37)23-15-9-4-10-16-23)25(40-26)19-39-29(36)22-13-7-3-8-14-22/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 554.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11432871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).