trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate

C5H10BrNa3O8P2 — CID 156596441

IUPACtrisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate
SMILESCC(O)(CBr)CCOP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13BrO8P2.3Na/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10;;;/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10);;;/q;3*+1/p-3
InChIKeyGEPIOVCKTFYBAA-UHFFFAOYSA-K
MW408.95 g/mol
LogP-10.14
Rot. Bonds7

About trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate

trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate (PubChem CID 156596441) has the molecular formula C5H10BrNa3O8P2 and a molecular weight of 408.95 g/mol. Its IUPAC name is trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametrisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate
PubChem CID156596441
Molecular FormulaC5H10BrNa3O8P2
Molecular Weight408.95 g/mol
Exact Mass407.87
IUPAC Nametrisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate
SMILESCC(O)(CBr)CCOP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13BrO8P2.3Na/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10;;;/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10);;;/q;3*+1/p-3
InChIKeyGEPIOVCKTFYBAA-UHFFFAOYSA-K
XLogP-10.14
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 5-10.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate 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

triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)
CID 173412816
[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate
CID 87436269
[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate
CID 135058866
tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 161067553
[2-methylbut-3-en-2-yloxy(oxido)phosphoryl] phosphate
CID 71360023
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 10181081
pentaazanium;hydrogen peroxide;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 11523702
pentapotassium;hydrogen peroxide;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 11583874
[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
CID 155617037
2-bromoethyl methyl phosphate
CID 20702667
sodium hydroxy propyl phosphate
CID 172830425
aluminum;lead(2+);[oxido(phosphonatooxy)phosphoryl] phosphate
CID 174925900

Frequently Asked Questions

What is the IUPAC name of trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate?
The IUPAC name of trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate (CID 156596441) is trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate.
What is the SMILES notation for trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate?
The canonical SMILES for trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate is CC(O)(CBr)CCOP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate?
The InChIKey is GEPIOVCKTFYBAA-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H13BrO8P2.3Na/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10;;;/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10);;;/q;3*+1/p-3.
What are the key properties of trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate?
trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate has a molecular weight of 408.95 g/mol, XLogP of -10.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate is sourced from PubChem (CID 156596441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).