[2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H33FN5O11P — CID 177194960

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

[2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 177194960) has the molecular formula C23H33FN5O11P and a molecular weight of 605.51 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-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-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 177194960
• Molecular Formula: C23H33FN5O11P
• Molecular Weight: 605.51 g/mol
• Exact Mass: 605.19
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1cn(CC2OC(n3ccc(=O)[nH]c3=O)C(F)C2O)nn1
• InChI: InChI=1S/C23H33FN5O11P/c1-22(2,3)19(32)36-11-38-41(35,39-12-37-20(33)23(4,5)6)15-10-28(27-26-15)9-13-17(31)16(24)18(40-13)29-8-7-14(30)25-21(29)34/h7-8,10,13,16-18,31H,9,11-12H2,1-6H3,(H,25,30,34)
• InChIKey: DDROTIJGWAYBKV-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 203.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-fluoro-3-hydroxyoxolan-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-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 177194960) is [2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-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-fluoro-3-hydroxyoxolan-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-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1cn(CC2OC(n3ccc(=O)[nH]c3=O)C(F)C2O)nn1.

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

The InChIKey is DDROTIJGWAYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN5O11P/c1-22(2,3)19(32)36-11-38-41(35,39-12-37-20(33)23(4,5)6)15-10-28(27-26-15)9-13-17(31)16(24)18(40-13)29-8-7-14(30)25-21(29)34/h7-8,10,13,16-18,31H,9,11-12H2,1-6H3,(H,25,30,34).

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

[2,2-dimethylpropanoyloxymethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 605.51 g/mol, XLogP of 0.37, 10 rotatable bonds, 2 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-fluoro-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177194960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).