[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate

C6H15O15P3 — CID 14389199

IUPAC[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C6H15O15P3/c7-1-2(8)4(10)6(5(11)3(1)9)19-23(15,16)21-24(17,18)20-22(12,13)14/h1-11H,(H,15,16)(H,17,18)(H2,12,13,14)
InChIKeyZJRLNLRWOYVAEB-UHFFFAOYSA-N
MW420.09 g/mol
LogP-3.48
Rot. Bonds6

About [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate

[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 14389199) has the molecular formula C6H15O15P3 and a molecular weight of 420.09 g/mol. Its IUPAC name is [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
PubChem CID14389199
Molecular FormulaC6H15O15P3
Molecular Weight420.09 g/mol
Exact Mass419.96
IUPAC Name[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C6H15O15P3/c7-1-2(8)4(10)6(5(11)3(1)9)19-23(15,16)21-24(17,18)20-22(12,13)14/h1-11H,(H,15,16)(H,17,18)(H2,12,13,14)
InChIKeyZJRLNLRWOYVAEB-UHFFFAOYSA-N
XLogP-3.48
TPSA260.97 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.09
LogP ≤ 5-3.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono 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-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate (CID 14389199) is [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZJRLNLRWOYVAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O15P3/c7-1-2(8)4(10)6(5(11)3(1)9)19-23(15,16)21-24(17,18)20-22(12,13)14/h1-11H,(H,15,16)(H,17,18)(H2,12,13,14).
What are the key properties of [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate?
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 420.09 g/mol, XLogP of -3.48, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 14389199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).