[(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate

C41H69F2N2O12P — CID 159173865

About [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate

[(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate (PubChem CID 159173865) has the molecular formula C41H69F2N2O12P and a molecular weight of 850.97 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate
• PubChem CID: 159173865
• Molecular Formula: C41H69F2N2O12P
• Molecular Weight: 850.97 g/mol
• Exact Mass: 850.46
• IUPAC Name: [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@@H](n2ccc(C)nc2=O)C1(F)F
• InChI: InChI=1S/C41H69F2N2O12P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(46)57-34-32(56-35(41(34,42)43)45-27-26-31(2)44-38(45)49)28-53-58(50,54-29-51-36(47)39(3,4)5)55-30-52-37(48)40(6,7)8/h26-27,32,34-35H,9-25,28-30H2,1-8H3/t32-,34-,35-/m1/s1
• InChIKey: BMNCBLCFOALTNZ-GJJQDPDKSA-N
• XLogP: 9.90
• TPSA: 167.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.97
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate?

The IUPAC name of [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate (CID 159173865) is [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate.

What is the SMILES notation for [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate?

The canonical SMILES for [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@@H](n2ccc(C)nc2=O)C1(F)F.

What is the InChIKey of [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate?

The InChIKey is BMNCBLCFOALTNZ-GJJQDPDKSA-N. The full InChI is InChI=1S/C41H69F2N2O12P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(46)57-34-32(56-35(41(34,42)43)45-27-26-31(2)44-38(45)49)28-53-58(50,54-29-51-36(47)39(3,4)5)55-30-52-37(48)40(6,7)8/h26-27,32,34-35H,9-25,28-30H2,1-8H3/t32-,34-,35-/m1/s1.

What are the key properties of [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate?

[(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate has a molecular weight of 850.97 g/mol, XLogP of 9.90, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate is sourced from PubChem (CID 159173865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).