[2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H36FN2O12P — CID 144766611

About [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 144766611) has the molecular formula C23H36FN2O12P and a molecular weight of 582.52 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 144766611
• Molecular Formula: C23H36FN2O12P
• Molecular Weight: 582.52 g/mol
• Exact Mass: 582.20
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C[C@@H]1[C@H](Cn2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]1O
• InChI: InChI=1S/C23H36FN2O12P/c1-14-15(10-26-9-8-16(27)25-20(26)31)38-23(24,17(14)28)11-35-39(32,36-12-33-18(29)21(2,3)4)37-13-34-19(30)22(5,6)7/h8-9,14-15,17,28H,10-13H2,1-7H3,(H,25,27,31)/t14-,15+,17+,23-/m1/s1
• InChIKey: NNCAOQWIJWPMNM-CGRFRLSVSA-N
• XLogP: 1.85
• TPSA: 181.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 144766611) is [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is C[C@@H]1[C@H](Cn2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]1O.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is NNCAOQWIJWPMNM-CGRFRLSVSA-N. The full InChI is InChI=1S/C23H36FN2O12P/c1-14-15(10-26-9-8-16(27)25-20(26)31)38-23(24,17(14)28)11-35-39(32,36-12-33-18(29)21(2,3)4)37-13-34-19(30)22(5,6)7/h8-9,14-15,17,28H,10-13H2,1-7H3,(H,25,27,31)/t14-,15+,17+,23-/m1/s1.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 582.52 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 144766611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).