| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 16th, 2008 | 10 | Yes |
Popular Name: Allopurinol Allopurinol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1085-91-2 , 17795-21-0 , 180749-06-8 , 180749-08-0 , 184789-03-5 , 315-30-0 , 73334-58-4 , 916980-04-6 , N/A , [315-30-0]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (Allopurinol)
1,5-Dihydro-pyrazolo[3,4-d]pyrimidin-4-one
1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one
1H-Pyrazolo[3,4-d]pyrimidin-4-ol
315-30-0; Allopurinol; Prestwick_511
4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine
4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine
4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine, 98%
4-Hydroxypyrazolo[3,4-d]-pyrimidine
4-Hydroxypyrazolo[3,4-d]pyrimidine, 98%
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,2-dihydro-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,2-dihydro- (9CI)
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- (7CI,8CI,9CI)
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro- (9CI)
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,5-dihydro-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,5-dihydro- (9CI)
4H-Pyrazolo[3,4-d]pyrimidin-4-one,1,7-dihydro-
Allopurinol; CPD000059083; SAM002554884
Allopurinolum [INN-Latin];Alopurinol [INN-Spanish]
Sodium 1H-pyrazolo[3,4-d]pyrimidin-4-olate
Sodium1H-pyrazolo[3,4-d]pyrimidin-4-olate
| 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) | -0.53 | 0.97 | -12.87 | 2 | 5 | 0 | 74 | 136.114 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.08 | -1.12 | -39.12 | 1 | 5 | -1 | 78 | 135.106 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.08 | -0.99 | -43.93 | 1 | 5 | -1 | 78 | 135.106 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| UniProt Database Links | 1B58_HUMAN; ALDO1_ARATH; ALDO2_ARATH; AOXA_CAVPO; AOXA_HUMAN; AOXA_RABIT; AOXA_RAT; MOCOS_BOVIN; MOCOS_HUMAN; S22A7_HUMAN; S22A7_MOUSE; S22A8_MOUSE | ChEBI |
| MP | 298 - 300 | Enamine Building Blocks |
| MP | 298...300 | Enamine Building Blocks |
| MP | 384 | TCI |
| ALOGPS_SOLUBILITY | 5.88e+00 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Matrix Scientific |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| MP | >350° | Matrix Scientific |
| therap | antihyperuricemia, antigout, antiurolithic | MicroSource Spectrum |
| Patent Database Links | EP0806140; EP0970694; EP0984012; EP1104760; EP1229034; EP1609479; EP1629835; EP1698635; EP1862166; EP1889847; US2004171682; US2004261190; US2005009845; US2005059686; US2006106036; US2006194820; US2006270676; US2006270681; US2007178155; US2007185069; US200 | ChEBI |
| H phrase | H317: May cause an allergic skin reaction | Acros Organics |
| H phrase | H317: May cause an allergic skin reaction; H301: Toxic if swallowed | Acros Organics |
| Indications | hyperuricaemia for gout sufferers | KeyOrganics Bioactives |
| mechanism | Inhibitor of ATP synthesis from guanine and of RNA biosynthesis | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-6331; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF WHITE POWDER | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302 + P352: IF ON SKIN: Wash with ple | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| R phrase | R25: Toxic if swallowed.; R43: May cause sensitisation by skin contact. | Acros Organics |
| mechanism | Reported free-radical-scavenger | IBScreen Bioactives |
| mechanism | Reported to decrease free-radical production | IBScreen Bioactives |
| mechanism | Reported to protect adenine nucleotide pool. | IBScreen Bioactives |
| mechanism | Reported transition metal chelator | IBScreen Bioactives |
| S phrase | S24: Avoid contact with skin. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-6331; SUPPLIER_COMMENTS: OFF WHITE POWDER | NIH Clinical Collection via PubChem |
| biological_use | Shows antithrombotic and antiparasitic activities | IBScreen Bioactives |
| Hazard | T: Toxic | Acros Organics |
| mechanism | Urate-synthesis-inhibitor | IBScreen Bioactives |
| PUBCHEM_PATENT_ID | US6124323; WO1997023216A1 | IBM Patent Data |
| biological_use | Used in treatment of chronic gout and related diseases | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Xanthine oxidase inhibitor | IBScreen Bioactives IBScreen Bioactives |
| Therapy | Xanthine oxidase inhibitor; inhibits the final step in uric acid biosynthesis | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH-1-E | Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8300 | 0.71 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 260 | 0.92 | Binding ≤ 1μM |
| XDH_HUMAN | P47989 | Xanthine Dehydrogenase, Human | 180 | 0.94 | Binding ≤ 1μM |
| XDH_RAT | P22985 | Xanthine Dehydrogenase/oxidase, Rat | 753 | 0.86 | Binding ≤ 1μM |
| XDH_HUMAN | P47989 | Xanthine Dehydrogenase, Human | 180 | 0.94 | Binding ≤ 10μM |
| XDH_BOVIN | P80457 | Xanthine Dehydrogenase, Bovin | 1600 | 0.81 | Binding ≤ 10μM |
| XDH_RAT | P22985 | Xanthine Dehydrogenase/oxidase, Rat | 753 | 0.86 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Purine catabolism |
No pre-computed analogs available. Try a structural similarity search.