[4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate

C47H56N3O18P — CID 170277592

About [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate

[4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate (PubChem CID 170277592) has the molecular formula C47H56N3O18P and a molecular weight of 981.94 g/mol. Its IUPAC name is [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate
• PubChem CID: 170277592
• Molecular Formula: C47H56N3O18P
• Molecular Weight: 981.94 g/mol
• Exact Mass: 981.33
• IUPAC Name: [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate
• SMILES: COCCC(C)(C)OCCC(C)(C)OCCOP(=O)(Oc1ccc(COON2C(=O)CCC2=O)cc1)OC1C(COC(=O)c2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C47H56N3O18P/c1-46(2,23-26-58-5)60-27-24-47(3,4)61-28-29-63-69(57,66-35-18-16-32(17-19-35)30-62-68-50-38(52)20-21-39(50)53)67-40-36(31-59-43(54)33-12-8-6-9-13-33)64-42(49-25-22-37(51)48-45(49)56)41(40)65-44(55)34-14-10-7-11-15-34/h6-19,22,25,36,40-42H,20-21,23-24,26-31H2,1-5H3,(H,48,51,56)
• InChIKey: UQZAVMJRUQJDLN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 244.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate (CID 170277592) is [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate is COCCC(C)(C)OCCC(C)(C)OCCOP(=O)(Oc1ccc(COON2C(=O)CCC2=O)cc1)OC1C(COC(=O)c2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1OC(=O)c1ccccc1.

What is the InChIKey of [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate?

The InChIKey is UQZAVMJRUQJDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N3O18P/c1-46(2,23-26-58-5)60-27-24-47(3,4)61-28-29-63-69(57,66-35-18-16-32(17-19-35)30-62-68-50-38(52)20-21-39(50)53)67-40-36(31-59-43(54)33-12-8-6-9-13-33)64-42(49-25-22-37(51)48-45(49)56)41(40)65-44(55)34-14-10-7-11-15-34/h6-19,22,25,36,40-42H,20-21,23-24,26-31H2,1-5H3,(H,48,51,56).

What are the key properties of [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate?

[4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate has a molecular weight of 981.94 g/mol, XLogP of 5.63, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)peroxymethyl]phenoxy]-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxy]phosphoryl]oxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 170277592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).