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

C6H14O11P2 — CID 135058867

IUPAC(3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESC[C@@](O)(CCOP(=O)(O)OOP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H14O11P2/c1-6(9,4-5(7)8)2-3-15-19(13,14)17-16-18(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
InChIKeyHNOXBDWDFNFCQC-ZCFIWIBFSA-N
MW324.12 g/mol
LogP-0.24
Rot. Bonds9

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

(3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid (PubChem CID 135058867) has the molecular formula C6H14O11P2 and a molecular weight of 324.12 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid
PubChem CID135058867
Molecular FormulaC6H14O11P2
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Name(3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid
SMILESC[C@@](O)(CCOP(=O)(O)OOP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H14O11P2/c1-6(9,4-5(7)8)2-3-15-19(13,14)17-16-18(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
InChIKeyHNOXBDWDFNFCQC-ZCFIWIBFSA-N
XLogP-0.24
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate
CID 135058866
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
CID 91207807
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
CID 54669581
3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
CID 174874733
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate
CID 139923727
3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
CID 22606858

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid?
The IUPAC name of (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid (CID 135058867) is (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid?
The canonical SMILES for (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid is C[C@@](O)(CCOP(=O)(O)OOP(=O)(O)O)CC(=O)O.
What is the InChIKey of (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid?
The InChIKey is HNOXBDWDFNFCQC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H14O11P2/c1-6(9,4-5(7)8)2-3-15-19(13,14)17-16-18(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1.
What are the key properties of (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid?
(3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid has a molecular weight of 324.12 g/mol, XLogP of -0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 135058867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).