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

C24H21BrN2O6 — CID 11260800

IUPAC[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CBr)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H21BrN2O6/c1-15-14-26(24(31)27(21(15)28)22(29)16-8-4-2-5-9-16)20-12-18(19(13-25)32-20)33-23(30)17-10-6-3-7-11-17/h2-11,14,18-20H,12-13H2,1H3/t18-,19+,20+/m0/s1
InChIKeyQVGCMTDBNGNSNN-XUVXKRRUSA-N
MW513.34 g/mol
LogP2.91
Rot. Bonds5

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

[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate (PubChem CID 11260800) has the molecular formula C24H21BrN2O6 and a molecular weight of 513.34 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
PubChem CID11260800
Molecular FormulaC24H21BrN2O6
Molecular Weight513.34 g/mol
Exact Mass512.06
IUPAC Name[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CBr)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H21BrN2O6/c1-15-14-26(24(31)27(21(15)28)22(29)16-8-4-2-5-9-16)20-12-18(19(13-25)32-20)33-23(30)17-10-6-3-7-11-17/h2-11,14,18-20H,12-13H2,1H3/t18-,19+,20+/m0/s1
InChIKeyQVGCMTDBNGNSNN-XUVXKRRUSA-N
XLogP2.91
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
[(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
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-3-(2-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methylbenzoate
CID 173430874
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate
CID 14778879
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 149035811

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate (CID 11260800) is [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CBr)O2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate?
The InChIKey is QVGCMTDBNGNSNN-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H21BrN2O6/c1-15-14-26(24(31)27(21(15)28)22(29)16-8-4-2-5-9-16)20-12-18(19(13-25)32-20)33-23(30)17-10-6-3-7-11-17/h2-11,14,18-20H,12-13H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate?
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate has a molecular weight of 513.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 11260800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).