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

C6H14O10P2 — CID 516

IUPAC3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESCC(O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)
InChIKeySIGQQUBJQXSAMW-UHFFFAOYSA-N
MW308.12 g/mol
LogP-0.17
Rot. Bonds8

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

3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (PubChem CID 516) has the molecular formula C6H14O10P2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
PubChem CID516
Molecular FormulaC6H14O10P2
Molecular Weight308.12 g/mol
Exact Mass308.01
IUPAC Name3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESCC(O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)
InChIKeySIGQQUBJQXSAMW-UHFFFAOYSA-N
XLogP-0.17
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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

Related Compounds

(R)-5-Diphosphomevalonate
CID 439418
(3S)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid
CID 22833574
(R)-5-diphosphonatomevalonate(4-)
CID 24916915
(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid
CID 439400
6-Fluoromevalonate pyrophosphate
CID 44306087
(R)-5-phosphonatomevalonate(3-)
CID 25244548
(R)-Mevalonate 3-phosphate
CID 86287502
2,2-Difluoromevalonate 5-diphosphate
CID 24779755
2-Fluoromevalonate 5-diphosphate
CID 56947015
(3R)-3-(fluoromethyl)-3-hydroxy-5-{[(phosphonatooxy)phosphinato]oxy}pentanoate
CID 44306086
Phosphomevalonic acid
CID 476
(R)-3-phosphonatomevalonate(3-)
CID 86289950

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The IUPAC name of 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid (CID 516) is 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid.
What is the SMILES notation for 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The canonical SMILES for 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is CC(O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O.
What is the InChIKey of 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
The InChIKey is SIGQQUBJQXSAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12).
What are the key properties of 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid?
3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid has a molecular weight of 308.12 g/mol, XLogP of -0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).