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Phenytoin Impurity 31

CAT: 1299-RM-P142531-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P142531-01Size:10 mg
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CAS Number
93360-08-8
Synonyms
Dibenzyl ((2,5-dioxo-4,4-diphenylimidazolidin-1-yl) methyl) phosphate
Molecular Formula
C30H27N2O6P
Molecular Weight
542.53
Target Alternative Name
Phenytoin
Product Name Synonym
Dibenzyl ((2,5-dioxo-4,4-diphenylimidazolidin-1-yl) methyl) phosphate

Chemical Information

Phenytoin Impurity 31
CAS Number93360-08-8
PubChem CID11984247
IUPAC Namedibenzyl (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate
Molecular FormulaC30H27N2O6P
Molecular Weight542.5
XLogP4.7
Topological Polar Surface Area94.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity816
SMILES
C1=CC=C(C=C1)COP(=O)(OCC2=CC=CC=C2)OCN3C(=O)C(NC3=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H27N2O6P/c33-28-30(26-17-9-3-10-18-26,27-19-11-4-12-20-27)31-29(34)32(28)23-38-39(35,36-21-24-13-5-1-6-14-24)37-22-25-15-7-2-8-16-25/h1-20H,21-23H2,(H,31,34)
InChIKey
GBZICLAYYKRVGI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenytoin Impurity 31
CAS: 93360-08-8
CID: 11984247
Formula: C30H27N2O6P
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass542.16067358
Monoisotopic Mass542.16067358
Topological Polar Surface Area94.2 Ų
Heavy Atom Count39
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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