[2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C42H72N5O11P — CID 177194976

About [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 177194976) has the molecular formula C42H72N5O11P and a molecular weight of 854.04 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 177194976
• Molecular Formula: C42H72N5O11P
• Molecular Weight: 854.04 g/mol
• Exact Mass: 853.50
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCCCCCCCCCCCCCCCOC1C(C(C)C)C(Cn2cc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C42H72N5O11P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-53-36-35(31(2)3)32(58-37(36)47-25-24-33(48)43-40(47)51)27-46-28-34(44-45-46)59(52,56-29-54-38(49)41(4,5)6)57-30-55-39(50)42(7,8)9/h24-25,28,31-32,35-37H,10-23,26-27,29-30H2,1-9H3,(H,43,48,51)
• InChIKey: XJJQUKWLUGNDDX-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 192.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.04
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 177194976) is [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCCCCCCCCCCCCCCCOC1C(C(C)C)C(Cn2cc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn2)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is XJJQUKWLUGNDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N5O11P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-53-36-35(31(2)3)32(58-37(36)47-25-24-33(48)43-40(47)51)27-46-28-34(44-45-46)59(52,56-29-54-38(49)41(4,5)6)57-30-55-39(50)42(7,8)9/h24-25,28,31-32,35-37H,10-23,26-27,29-30H2,1-9H3,(H,43,48,51).

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 854.04 g/mol, XLogP of 7.81, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxy-3-propan-2-yloxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177194976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).