Chemical identity

7-Methylxanthin

CAS 552-62-5 · C6H6N4O2

01Identity

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

Lazychem IDLC-03937
PubChem CID68374
Name7-Methylxanthin
CAS RN552-62-5
Molecular formulaC6H6N4O2
Molecular weight166.1 g/mol
IUPAC name7-Methyl-3,7-dihydro-1H-purine-2,6-dione
InChIKeyPFWLFWPASULGAN-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 68374
Two-dimensional chemical structure of 7-Methylxanthin, CAS 552-62-5
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)NC(=O)N2
InChINot listed
Formula from structureC6H6N4O2
Molecular weight from structure166.1 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 7-Methylxanthin with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from 7-Methylxanthin, 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 1N-demethylation, then nitrosation
Matched site
N atom 2, methyl carbon 1
Calculated formula
C5H3N5O3
Candidate SMILES
O=Nn1cnc2[nH]c(=O)[nH]c(=O)c21

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 552-62-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 552-62-5 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

Theophylline

View API and impurity family

Other names

  • 7-Methylxanthine
  • 552-62-5
  • Heteroxanthine
  • 7-Methylxanthin
  • 3,7-Dihydro-7-methyl-1H-purine-2,6-dione
  • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-
  • methyl xanthine
  • 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • NSC-7861
  • E9M81NJM6G
  • CHEBI:48991
  • DTXSID60203696

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