[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate

C6H18O13P4 — CID 139957076

IUPAC[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC(C)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H18O13P4/c1-5(2)15-23(14,16-6(3)4)19-22(12,13)18-21(10,11)17-20(7,8)9/h5-6H,1-4H3,(H,10,11)(H,12,13)(H2,7,8,9)
InChIKeyYOJYFBUPWGAHTH-UHFFFAOYSA-N
MW422.09 g/mol
LogP2.29
Rot. Bonds10

About [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate

[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate (PubChem CID 139957076) has the molecular formula C6H18O13P4 and a molecular weight of 422.09 g/mol. Its IUPAC name is [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate.

Molecular Properties

Compound Name[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
PubChem CID139957076
Molecular FormulaC6H18O13P4
Molecular Weight422.09 g/mol
Exact Mass421.97
IUPAC Name[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC(C)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H18O13P4/c1-5(2)15-23(14,16-6(3)4)19-22(12,13)18-21(10,11)17-20(7,8)9/h5-6H,1-4H3,(H,10,11)(H,12,13)(H2,7,8,9)
InChIKeyYOJYFBUPWGAHTH-UHFFFAOYSA-N
XLogP2.29
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.09
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate
CID 59471512
ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
CID 161098585
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57267025
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
CID 139957080
CID 170843855
CID 170843855
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate
CID 59471498
dipotassium;sodium;hydride;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
CID 174808221
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate?
The IUPAC name of [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate (CID 139957076) is [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate.
What is the SMILES notation for [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate?
The canonical SMILES for [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate is CC(C)OP(=O)(OC(C)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate?
The InChIKey is YOJYFBUPWGAHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18O13P4/c1-5(2)15-23(14,16-6(3)4)19-22(12,13)18-21(10,11)17-20(7,8)9/h5-6H,1-4H3,(H,10,11)(H,12,13)(H2,7,8,9).
What are the key properties of [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate?
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate has a molecular weight of 422.09 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate is sourced from PubChem (CID 139957076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).