[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C27H27BrN2O7 — CID 170168965

IUPAC[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCC[C@]1(COC(=O)c2ccc(C)cc2)O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27BrN2O7/c1-4-27(15-35-24(32)18-9-5-16(2)6-10-18)21(36-25(33)19-11-7-17(3)8-12-19)13-22(37-27)30-14-20(28)23(31)29-26(30)34/h5-12,14,21-22H,4,13,15H2,1-3H3,(H,29,31,34)/t21-,22+,27+/m0/s1
InChIKeyBNHAWYKTMWJHGZ-OREGWCPLSA-N
MW571.42 g/mol
LogP4.07
Rot. Bonds7

About [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 170168965) has the molecular formula C27H27BrN2O7 and a molecular weight of 571.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID170168965
Molecular FormulaC27H27BrN2O7
Molecular Weight571.42 g/mol
Exact Mass570.10
IUPAC Name[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCC[C@]1(COC(=O)c2ccc(C)cc2)O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27BrN2O7/c1-4-27(15-35-24(32)18-9-5-16(2)6-10-18)21(36-25(33)19-11-7-17(3)8-12-19)13-22(37-27)30-14-20(28)23(31)29-26(30)34/h5-12,14,21-22H,4,13,15H2,1-3H3,(H,29,31,34)/t21-,22+,27+/m0/s1
InChIKeyBNHAWYKTMWJHGZ-OREGWCPLSA-N
XLogP4.07
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate
CID 169212973
[(2R,3S,4S,5R)-4-deuterio-3-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 25240946
[(2R,3S,5R)-3-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)oxolan-2-yl]methyl acetate
CID 138526683
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(2R,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 169068314
[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
CID 44661081
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11670287
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 123879711
[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 170168965) is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is CC[C@]1(COC(=O)c2ccc(C)cc2)O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is BNHAWYKTMWJHGZ-OREGWCPLSA-N. The full InChI is InChI=1S/C27H27BrN2O7/c1-4-27(15-35-24(32)18-9-5-16(2)6-10-18)21(36-25(33)19-11-7-17(3)8-12-19)13-22(37-27)30-14-20(28)23(31)29-26(30)34/h5-12,14,21-22H,4,13,15H2,1-3H3,(H,29,31,34)/t21-,22+,27+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 571.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 170168965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).