[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate

C6H10NO10P3 — CID 151189482

IUPAC[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C6H10NO10P3/c7-5-1-3-6(4-2-5)15-19(11,12)17-20(13,14)16-18(8,9)10/h1-4H,7H2,(H,11,12)(H,13,14)(H2,8,9,10)
InChIKeyNFZTZUPJFNRXKQ-UHFFFAOYSA-N
MW349.07 g/mol
LogP0.97
Rot. Bonds6

About [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate

[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 151189482) has the molecular formula C6H10NO10P3 and a molecular weight of 349.07 g/mol. Its IUPAC name is [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID151189482
Molecular FormulaC6H10NO10P3
Molecular Weight349.07 g/mol
Exact Mass348.95
IUPAC Name[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C6H10NO10P3/c7-5-1-3-6(4-2-5)15-19(11,12)17-20(13,14)16-18(8,9)10/h1-4H,7H2,(H,11,12)(H,13,14)(H2,8,9,10)
InChIKeyNFZTZUPJFNRXKQ-UHFFFAOYSA-N
XLogP0.97
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 151189482) is [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1.
What is the InChIKey of [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NFZTZUPJFNRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO10P3/c7-5-1-3-6(4-2-5)15-19(11,12)17-20(13,14)16-18(8,9)10/h1-4H,7H2,(H,11,12)(H,13,14)(H2,8,9,10).
What are the key properties of [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 349.07 g/mol, XLogP of 0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 151189482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).