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Disease
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trials · metas · refs
Plus 6,743 TCM formulas connecting herbs together
Subject Type: 🌿 Herbs ⚗️ Ingredients 📜 Formulas 🧬 Targets 🏥 Diseases
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⚗️ Ingredient

Paraxanthine

Open on HERB 2.0 ↗
1
Clinical Trials
0
Meta-Analyses
0
PubMed References
Top Conditions Studied with Paraxanthine
Energy|Focus|Caffeine Withdrawal 1
📋 Sample Trials
NCT06117280
Effect of Different Dosages of Paraxanthine, the Major Caffeine Metabolite, on Energy and Focus
Completed
📊 Sample Meta-Analyses
None linked yet.
📚 Sample References
None linked yet.
⚗️ All Ingredient data fields for Paraxanthine
⚗️ Identity
Name
Paraxanthine
Aliases / Synonyms
1,7-Dimethylxanthine; 611-59-6; p-Xanthine; 1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione; 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-; 1,7-dimethyl-3H-purine-2,6-dione; Xanthine, 1,7-dimethyl-; Caffeine Impurity F; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione
🧪 Chemistry
Molecular Weight
180.1670
LogP
-1.0397
Drug-likeness
0.562
H-Bond Acceptors
5
H-Bond Donors
1
🔬 Structures
Canonical SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2)C
Isomeric SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChIKey
QUNWUDVFRNGTCO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
🔗 External References
HERB DB
HBIN038850 ↗
PubChem CID
4687 ↗
CAS Number
611-59-6 ↗
NPASS
NPC47936
TCM-ID
2025
🔍 Raw view — every non-empty column on this row (29 fields)
name
Paraxanthine
common names
1,7-Dimethylxanthine; 611-59-6; p-Xanthine; 1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione; 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-; 1,7-dimethyl-3H-purine-2,6-dione; Xanthine, 1,7-dimethyl-; Caffeine Impurity F; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione
herb ingredient id
HBIN038850
canonical smiles
CN1C=NC2=C1C(=O)N(C(=O)N2)C
isomeric smiles
CN1C=NC2=C1C(=O)N(C(=O)N2)C
inchi
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
inchikey
QUNWUDVFRNGTCO-UHFFFAOYSA-N
mol wt
180.1670
num h acceptors
5
num h donors
1
mol logp
-1.0397
num rotatable bonds
0
drug likeness
0.562
cas id
611-59-6
tcm id ingredient id
2025
pubchem cid
4687
npass id
NPC47936

📋 Clinical Trials

1 · subject of clinical study
NCT06117280 Effect of Different Dosages of Paraxanthine, the Major Caffeine Metabolite, on E
→ Energy|Focus|Caffeine Withdrawal
How relationships are computed
  • Clinical Trials / Meta-Analyses / References: direct foreign-key link via subject_entity_id (Phase 2d wireup)
  • Formula ↔ Herbs: text bridge via formulas.herbs_in_pinyin matching herbs.pinyin_name
  • Herb ↔ Ingredient: ACTIVE — direct link via herb_ingredients
  • Ingredient ↔ Target: ACTIVE — direct link via ingredient_targets
  • Target ↔ Disease: ACTIVE — direct link via target_health_topics
  • Herb → Target → Disease (full chemical spine): ACTIVE — joins all three link tables