| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 12 | Yes |
Popular Name: 1-Methylxanthine 1-Methylxanthine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 109987-37-3 , 6136-37-4 , [6136-37-4]
1-Methyl-1H-purine-2,6(3H,7H)-dione
1-Methyl-3,7-dihydro-purine-2,6-dione
1-Methylxanthine; 6136-37-4; C16358
1-methylxanthine; CPD-9025; Purine analog; methylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;1-Methyl-3,7-dihydro-1H-purine-2,6-dione
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.07 | 1.51 | -11 | 2 | 6 | 0 | 84 | 166.14 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.56 | 0.16 | -34.56 | 1 | 6 | -1 | 87 | 165.132 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| MP | >300° | Oakwood Chemical |
| Therapy | diuretic, adenosine antagonist | SMDC MicroSource |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 9000 | 0.59 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1900 | 0.67 | Binding ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1900 | 0.67 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6600 | 0.60 | Functional ≤ 10μM |
| AA2BR-1-E | Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6600 | 0.60 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 9000 | 0.59 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 1900 | 0.67 | Binding ≤ 10μM |
| AA2BR_HUMAN | P29275 | Adenosine A2b Receptor, Human | 1900 | 0.67 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 6600 | 0.60 | Functional ≤ 10μM |
| AA2BR_RAT | P29276 | Adenosine A2b Receptor, Rat | 6600 | 0.60 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
