[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate

C24H20Cl2N2O7 — CID 170585260

IUPAC[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
SMILESCc1c[nH]c(=O)n([C@H]2CC(OC(=O)c3ccc(Cl)cc3)C(COC(=O)c3ccc(Cl)cc3)O2)c1=O
InChIInChI=1S/C24H20Cl2N2O7/c1-13-11-27-24(32)28(21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,11,18-20H,10,12H2,1H3,(H,27,32)/t18?,19?,20-/m1/s1
InChIKeyJUTKGTWROLEYNQ-SOAGJPPSSA-N
MW519.34 g/mol
LogP3.52
Rot. Bonds6

About [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate

[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 170585260) has the molecular formula C24H20Cl2N2O7 and a molecular weight of 519.34 g/mol. Its IUPAC name is [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID170585260
Molecular FormulaC24H20Cl2N2O7
Molecular Weight519.34 g/mol
Exact Mass518.06
IUPAC Name[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
SMILESCc1c[nH]c(=O)n([C@H]2CC(OC(=O)c3ccc(Cl)cc3)C(COC(=O)c3ccc(Cl)cc3)O2)c1=O
InChIInChI=1S/C24H20Cl2N2O7/c1-13-11-27-24(32)28(21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,11,18-20H,10,12H2,1H3,(H,27,32)/t18?,19?,20-/m1/s1
InChIKeyJUTKGTWROLEYNQ-SOAGJPPSSA-N
XLogP3.52
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403905
[(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-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 87060240
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyridinyl]oxolan-2-yl]methyl 4-chlorobenzoate
CID 161334237
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate
CID 126842600
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate (CID 170585260) is [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate is Cc1c[nH]c(=O)n([C@H]2CC(OC(=O)c3ccc(Cl)cc3)C(COC(=O)c3ccc(Cl)cc3)O2)c1=O.
What is the InChIKey of [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is JUTKGTWROLEYNQ-SOAGJPPSSA-N. The full InChI is InChI=1S/C24H20Cl2N2O7/c1-13-11-27-24(32)28(21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,11,18-20H,10,12H2,1H3,(H,27,32)/t18?,19?,20-/m1/s1.
What are the key properties of [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 519.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 170585260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).