[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate

C6H12O11P2-2 — CID 135058866

IUPAC[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate
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)/p-2/t6-/m1/s1
InChIKeyHNOXBDWDFNFCQC-ZCFIWIBFSA-L
MW322.10 g/mol
LogP-1.50
Rot. Bonds9

About [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate

[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate (PubChem CID 135058866) has the molecular formula C6H12O11P2-2 and a molecular weight of 322.10 g/mol. Its IUPAC name is [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate.

Molecular Properties

Compound Name[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate
PubChem CID135058866
Molecular FormulaC6H12O11P2-2
Molecular Weight322.10 g/mol
Exact Mass321.99
IUPAC Name[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate
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)/p-2/t6-/m1/s1
InChIKeyHNOXBDWDFNFCQC-ZCFIWIBFSA-L
XLogP-1.50
TPSA185.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-3-hydroxy-5-[hydroxy(phosphonoperoxy)phosphoryl]oxy-3-methylpentanoic acid
CID 135058867
[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
CID 135057894
trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate
CID 156596441
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
CID 54669581
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
CID 173345229
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
pentacalcium [oxido(phosphonatoperoxy)phosphoryl]oxy phosphate
CID 157146051
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148

Frequently Asked Questions

What is the IUPAC name of [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate?
The IUPAC name of [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate (CID 135058866) is [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate.
What is the SMILES notation for [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate?
The canonical SMILES for [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate is C[C@@](O)(CCOP(=O)([O-])OOP(=O)([O-])O)CC(=O)O.
What is the InChIKey of [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate?
The InChIKey is HNOXBDWDFNFCQC-ZCFIWIBFSA-L. 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)/p-2/t6-/m1/s1.
What are the key properties of [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate?
[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate has a molecular weight of 322.10 g/mol, XLogP of -1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate is sourced from PubChem (CID 135058866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).