[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate

C25H32F2N3O8P — CID 137469462

About [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate

[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate (PubChem CID 137469462) has the molecular formula C25H32F2N3O8P and a molecular weight of 571.51 g/mol. Its IUPAC name is [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate.

Molecular Properties

• Compound Name: [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
• PubChem CID: 137469462
• Molecular Formula: C25H32F2N3O8P
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.19
• IUPAC Name: [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
• SMILES: CCCCCCCCC(=O)O[C@@H]1C(COP2(=O)OCc3ccccc3O2)OC(n2ccc(N)nc2=O)C1(F)F
• InChI: InChI=1S/C25H32F2N3O8P/c1-2-3-4-5-6-7-12-21(31)37-22-19(16-35-39(33)34-15-17-10-8-9-11-18(17)38-39)36-23(25(22,26)27)30-14-13-20(28)29-24(30)32/h8-11,13-14,19,22-23H,2-7,12,15-16H2,1H3,(H2,28,29,32)/t19?,22-,23?,39?/m1/s1
• InChIKey: BSLFPPYMFDNACJ-JLZZOGRRSA-N
• XLogP: 4.75
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?

The IUPAC name of [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate (CID 137469462) is [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate.

What is the SMILES notation for [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?

The canonical SMILES for [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate is CCCCCCCCC(=O)O[C@@H]1C(COP2(=O)OCc3ccccc3O2)OC(n2ccc(N)nc2=O)C1(F)F.

What is the InChIKey of [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?

The InChIKey is BSLFPPYMFDNACJ-JLZZOGRRSA-N. The full InChI is InChI=1S/C25H32F2N3O8P/c1-2-3-4-5-6-7-12-21(31)37-22-19(16-35-39(33)34-15-17-10-8-9-11-18(17)38-39)36-23(25(22,26)27)30-14-13-20(28)29-24(30)32/h8-11,13-14,19,22-23H,2-7,12,15-16H2,1H3,(H2,28,29,32)/t19?,22-,23?,39?/m1/s1.

What are the key properties of [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate?

[(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate has a molecular weight of 571.51 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate is sourced from PubChem (CID 137469462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).