Chemical identity

Caffeine EP Impurity F / Paraxanthine

CAS 611-59-6 · C7H8N4O2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-09142
PubChem CID4687
NameCaffeine EP Impurity F / Paraxanthine
CAS RN611-59-6
Molecular formulaC7H8N4O2
Molecular weight180.17 g/mol
IUPAC name3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione
InChIKeyQUNWUDVFRNGTCO-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 4687
Two-dimensional chemical structure of Caffeine EP Impurity F / Paraxanthine, CAS 611-59-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count2
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCN1C=NC2=C1C(=O)N(C(=O)N2)C
InChINot listed
Formula from structureC7H8N4O2
Molecular weight from structure180.17 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Caffeine EP Impurity F / Paraxanthine with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Caffeine EP Impurity F / Paraxanthine, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C6H5N5O3
Candidate SMILES
Cn1c(=O)[nH]c2ncn(N=O)c2c1=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 611-59-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 611-59-6 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Caffeine

View associated product family

Other names

  • Caffeine EP Impurity F
  • Paraxanthine
  • 1,7-Dimethylxanthine
  • 611-59-6
  • p-Xanthine
  • 1,7-dimethyl-3H-purine-2,6-dione
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-
  • DTXSID2052281
  • 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • NSC-400018
  • Q3565Y41V7

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources