[(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate

C36H61F2N2O10P — CID 157073470

About [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate

[(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate (PubChem CID 157073470) has the molecular formula C36H61F2N2O10P and a molecular weight of 750.86 g/mol. Its IUPAC name is [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate
• PubChem CID: 157073470
• Molecular Formula: C36H61F2N2O10P
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.40
• IUPAC Name: [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate
• SMILES: CCCCCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(OCCCCCC)OCCCCCC)O[C@@H](n2ccc(CC(=O)OC(C)(C)C)nc2=O)C1(F)F
• InChI: InChI=1S/C36H61F2N2O10P/c1-7-10-13-16-17-18-21-30(41)49-32-29(27-47-51(44,45-24-19-14-11-8-2)46-25-20-15-12-9-3)48-33(36(32,37)38)40-23-22-28(39-34(40)43)26-31(42)50-35(4,5)6/h22-23,29,32-33H,7-21,24-27H2,1-6H3/t29-,32-,33-/m1/s1
• InChIKey: HQIJDTFGKWPFRS-KTCJXSDQSA-N
• XLogP: 8.64
• TPSA: 141.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate?

The IUPAC name of [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate (CID 157073470) is [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate.

What is the SMILES notation for [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate?

The canonical SMILES for [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate is CCCCCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(OCCCCCC)OCCCCCC)O[C@@H](n2ccc(CC(=O)OC(C)(C)C)nc2=O)C1(F)F.

What is the InChIKey of [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate?

The InChIKey is HQIJDTFGKWPFRS-KTCJXSDQSA-N. The full InChI is InChI=1S/C36H61F2N2O10P/c1-7-10-13-16-17-18-21-30(41)49-32-29(27-47-51(44,45-24-19-14-11-8-2)46-25-20-15-12-9-3)48-33(36(32,37)38)40-23-22-28(39-34(40)43)26-31(42)50-35(4,5)6/h22-23,29,32-33H,7-21,24-27H2,1-6H3/t29-,32-,33-/m1/s1.

What are the key properties of [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate?

[(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate has a molecular weight of 750.86 g/mol, XLogP of 8.64, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate is sourced from PubChem (CID 157073470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).