[hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid

C6H20O12P4 — CID 159702232

IUPAC[hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid
SMILESCC(C)P(=O)(O)O.CC(C)P(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H11O9P3.C3H9O3P/c1-3(2)13(4,5)11-15(9,10)12-14(6,7)8;1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5)(H,9,10)(H2,6,7,8);3H,1-2H3,(H2,4,5,6)
InChIKeyMXTQLZYZGSDMTK-UHFFFAOYSA-N
MW408.11 g/mol
LogP1.38
Rot. Bonds6

About [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid

[hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid (PubChem CID 159702232) has the molecular formula C6H20O12P4 and a molecular weight of 408.11 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid
PubChem CID159702232
Molecular FormulaC6H20O12P4
Molecular Weight408.11 g/mol
Exact Mass407.99
IUPAC Name[hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid
SMILESCC(C)P(=O)(O)O.CC(C)P(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H11O9P3.C3H9O3P/c1-3(2)13(4,5)11-15(9,10)12-14(6,7)8;1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5)(H,9,10)(H2,6,7,8);3H,1-2H3,(H2,4,5,6)
InChIKeyMXTQLZYZGSDMTK-UHFFFAOYSA-N
XLogP1.38
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.11
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
CID 170843855
CID 170843855
[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate
CID 59471512
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429
CID 131848730
CID 131848730
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
CID 139957076
[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57267025
strontium;diphosphono hydrogen phosphate;hydride;indigane
CID 175142394
sodium;diphosphono hydrogen phosphate;hydride;phosphono dihydrogen phosphate
CID 174910527

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid (CID 159702232) is [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid is CC(C)P(=O)(O)O.CC(C)P(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid?
The InChIKey is MXTQLZYZGSDMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11O9P3.C3H9O3P/c1-3(2)13(4,5)11-15(9,10)12-14(6,7)8;1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5)(H,9,10)(H2,6,7,8);3H,1-2H3,(H2,4,5,6).
What are the key properties of [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid?
[hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid has a molecular weight of 408.11 g/mol, XLogP of 1.38, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl]oxy-propan-2-ylphosphinic acid;propan-2-ylphosphonic acid is sourced from PubChem (CID 159702232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).