tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate

C15H12N3O10P — CID 87499311

IUPACtris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate
SMILESO=Cc1cc(COP(=O)(OCc2cc(C=O)no2)OCc2cc(C=O)no2)on1
InChIInChI=1S/C15H12N3O10P/c19-4-10-1-13(26-16-10)7-23-29(22,24-8-14-2-11(5-20)17-27-14)25-9-15-3-12(6-21)18-28-15/h1-6H,7-9H2
InChIKeyKTBLLOIJDKATDW-UHFFFAOYSA-N
MW425.25 g/mol
LogP2.15
Rot. Bonds12

About tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate

tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate (PubChem CID 87499311) has the molecular formula C15H12N3O10P and a molecular weight of 425.25 g/mol. Its IUPAC name is tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate.

Molecular Properties

Compound Nametris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate
PubChem CID87499311
Molecular FormulaC15H12N3O10P
Molecular Weight425.25 g/mol
Exact Mass425.03
IUPAC Nametris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate
SMILESO=Cc1cc(COP(=O)(OCc2cc(C=O)no2)OCc2cc(C=O)no2)on1
InChIInChI=1S/C15H12N3O10P/c19-4-10-1-13(26-16-10)7-23-29(22,24-8-14-2-11(5-20)17-27-14)25-9-15-3-12(6-21)18-28-15/h1-6H,7-9H2
InChIKeyKTBLLOIJDKATDW-UHFFFAOYSA-N
XLogP2.15
TPSA174.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate?
The IUPAC name of tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate (CID 87499311) is tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate.
What is the SMILES notation for tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate?
The canonical SMILES for tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate is O=Cc1cc(COP(=O)(OCc2cc(C=O)no2)OCc2cc(C=O)no2)on1.
What is the InChIKey of tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate?
The InChIKey is KTBLLOIJDKATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3O10P/c19-4-10-1-13(26-16-10)7-23-29(22,24-8-14-2-11(5-20)17-27-14)25-9-15-3-12(6-21)18-28-15/h1-6H,7-9H2.
What are the key properties of tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate?
tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate has a molecular weight of 425.25 g/mol, XLogP of 2.15, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3-formyl-1,2-oxazol-5-yl)methyl] phosphate is sourced from PubChem (CID 87499311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).