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

C6H13FO10P2 — CID 56947015

IUPAC2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESCC(O)(CCOP(=O)(O)OP(=O)(O)O)C(F)C(=O)O
InChIInChI=1S/C6H13FO10P2/c1-6(10,4(7)5(8)9)2-3-16-19(14,15)17-18(11,12)13/h4,10H,2-3H2,1H3,(H,8,9)(H,14,15)(H2,11,12,13)
InChIKeyWPXHWHACORBSDS-UHFFFAOYSA-N
MW326.11 g/mol
LogP-0.22
Rot. Bonds8

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

2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (PubChem CID 56947015) has the molecular formula C6H13FO10P2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
PubChem CID56947015
Molecular FormulaC6H13FO10P2
Molecular Weight326.11 g/mol
Exact Mass326.00
IUPAC Name2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESCC(O)(CCOP(=O)(O)OP(=O)(O)O)C(F)C(=O)O
InChIInChI=1S/C6H13FO10P2/c1-6(10,4(7)5(8)9)2-3-16-19(14,15)17-18(11,12)13/h4,10H,2-3H2,1H3,(H,8,9)(H,14,15)(H2,11,12,13)
InChIKeyWPXHWHACORBSDS-UHFFFAOYSA-N
XLogP-0.22
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The IUPAC name of 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (CID 56947015) is 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.
What is the SMILES notation for 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The canonical SMILES for 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is CC(O)(CCOP(=O)(O)OP(=O)(O)O)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The InChIKey is WPXHWHACORBSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO10P2/c1-6(10,4(7)5(8)9)2-3-16-19(14,15)17-18(11,12)13/h4,10H,2-3H2,1H3,(H,8,9)(H,14,15)(H2,11,12,13).
What are the key properties of 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid has a molecular weight of 326.11 g/mol, XLogP of -0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 56947015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).