[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate

C6H15O13P3 — CID 57309877

IUPAC[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1(O)CCCC(O)C1O
InChIInChI=1S/C6H15O13P3/c7-4-2-1-3-6(9,5(4)8)17-21(13,14)19-22(15,16)18-20(10,11)12/h4-5,7-9H,1-3H2,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeyWMXSJUALULFLHK-UHFFFAOYSA-N
MW388.10 g/mol
LogP-1.08
Rot. Bonds6

About [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate

[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate (PubChem CID 57309877) has the molecular formula C6H15O13P3 and a molecular weight of 388.10 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate
PubChem CID57309877
Molecular FormulaC6H15O13P3
Molecular Weight388.10 g/mol
Exact Mass387.97
IUPAC Name[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1(O)CCCC(O)C1O
InChIInChI=1S/C6H15O13P3/c7-4-2-1-3-6(9,5(4)8)17-21(13,14)19-22(15,16)18-20(10,11)12/h4-5,7-9H,1-3H2,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeyWMXSJUALULFLHK-UHFFFAOYSA-N
XLogP-1.08
TPSA220.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.10
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate (CID 57309877) is [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1(O)CCCC(O)C1O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate?
The InChIKey is WMXSJUALULFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O13P3/c7-4-2-1-3-6(9,5(4)8)17-21(13,14)19-22(15,16)18-20(10,11)12/h4-5,7-9H,1-3H2,(H,13,14)(H,15,16)(H2,10,11,12).
What are the key properties of [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate?
[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate has a molecular weight of 388.10 g/mol, XLogP of -1.08, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 57309877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).