[2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate

C43H51N6O14P — CID 160679906

About [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate

[2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate (PubChem CID 160679906) has the molecular formula C43H51N6O14P and a molecular weight of 906.88 g/mol. Its IUPAC name is [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate
• PubChem CID: 160679906
• Molecular Formula: C43H51N6O14P
• Molecular Weight: 906.88 g/mol
• Exact Mass: 906.32
• IUPAC Name: [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate
• SMILES: [C-]#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NC(c1ccc(C)cc1)c1ccc(C)cc1)OC1C(CC)OC(n2ccc(=O)[nH]c2=O)C1OC
• InChI: InChI=1S/C43H51N6O14P/c1-7-30-38(39(57-6)41(62-30)48-20-18-34(51)46-42(48)54)63-64(56,58-21-19-44-5)59-24-32-31(22-35(60-32)49-23-27(4)40(53)47-43(49)55)61-36(52)17-16-33(50)45-37(28-12-8-25(2)9-13-28)29-14-10-26(3)11-15-29/h8-15,18,20,23,30-32,35,37-39,41H,7,16-17,19,21-22,24H2,1-4,6H3,(H,45,50)(H,46,51,54)(H,47,53,55)
• InChIKey: HNYGZVSQHLZVOK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 241.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.88
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate?

The IUPAC name of [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate (CID 160679906) is [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate.

What is the SMILES notation for [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate?

The canonical SMILES for [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate is [C-]#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NC(c1ccc(C)cc1)c1ccc(C)cc1)OC1C(CC)OC(n2ccc(=O)[nH]c2=O)C1OC.

What is the InChIKey of [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate?

The InChIKey is HNYGZVSQHLZVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N6O14P/c1-7-30-38(39(57-6)41(62-30)48-20-18-34(51)46-42(48)54)63-64(56,58-21-19-44-5)59-24-32-31(22-35(60-32)49-23-27(4)40(53)47-43(49)55)61-36(52)17-16-33(50)45-37(28-12-8-25(2)9-13-28)29-14-10-26(3)11-15-29/h8-15,18,20,23,30-32,35,37-39,41H,7,16-17,19,21-22,24H2,1-4,6H3,(H,45,50)(H,46,51,54)(H,47,53,55).

What are the key properties of [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate?

[2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate has a molecular weight of 906.88 g/mol, XLogP of 3.67, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[bis(4-methylphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 160679906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).