2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

C6H12F2O10P2 — CID 24779755

IUPAC2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESCC(O)(CCOP(=O)(O)OP(=O)(O)O)C(F)(F)C(=O)O
InChIInChI=1S/C6H12F2O10P2/c1-5(11,6(7,8)4(9)10)2-3-17-20(15,16)18-19(12,13)14/h11H,2-3H2,1H3,(H,9,10)(H,15,16)(H2,12,13,14)
InChIKeyTYAGFMDNISQMRJ-UHFFFAOYSA-N
MW344.10 g/mol
LogP0.07
Rot. Bonds8

About 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid

2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (PubChem CID 24779755) has the molecular formula C6H12F2O10P2 and a molecular weight of 344.10 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
PubChem CID24779755
Molecular FormulaC6H12F2O10P2
Molecular Weight344.10 g/mol
Exact Mass343.99
IUPAC Name2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESCC(O)(CCOP(=O)(O)OP(=O)(O)O)C(F)(F)C(=O)O
InChIInChI=1S/C6H12F2O10P2/c1-5(11,6(7,8)4(9)10)2-3-17-20(15,16)18-19(12,13)14/h11H,2-3H2,1H3,(H,9,10)(H,15,16)(H2,12,13,14)
InChIKeyTYAGFMDNISQMRJ-UHFFFAOYSA-N
XLogP0.07
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (CID 24779755) is 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is CC(O)(CCOP(=O)(O)OP(=O)(O)O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The InChIKey is TYAGFMDNISQMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O10P2/c1-5(11,6(7,8)4(9)10)2-3-17-20(15,16)18-19(12,13)14/h11H,2-3H2,1H3,(H,9,10)(H,15,16)(H2,12,13,14).
What are the key properties of 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid has a molecular weight of 344.10 g/mol, XLogP of 0.07, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 24779755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).