| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 11 | Yes |
Popular Name: Xanthine Xanthine
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 68-89-6 , 68738-87-4 , 69-89-6 , [69-89-6]
1H-purine-2,6-dione, 3,7-dihydro-
1H-purine-2,6-dione, 3,9-dihydro-
2,3,6,9-tetrahydro-1H-purine-2,6-dione
2,6-Dioxo-1,2,3,6-tetrahydropurine
2,6-dioxopurine; 69-89-6; xanthine
3,7-Dihydro-1H-purine-2,6-dione
3,9-dihydro-1H-purine-2,6-dione
92AB342E-6550-4B2B-AD76-E75AC1C2EB45
CHEBI:46377; CHEBI:10059; CHEBI:27317
EPA Pesticide Chemical Code 116900
InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
| 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) | -1.09 | -0.63 | -11.05 | 3 | 6 | 0 | 94 | 152.113 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.63 | -2.01 | -33.4 | 2 | 6 | -1 | 97 | 151.105 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.91e+00 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 98% | Fluorochem |
| Mp [°C] | >300 | Acros Organics |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| UniProt Database Links | ALDO1_ARATH; ALDO1_MAIZE; ALDO1_ORYSJ; ALDO2_ARATH; ALDO2_MAIZE; ALDO2_ORYSJ; ALDO3_ARATH; ALDO3_ORYSJ; ALDO4_ARATH; ALDO4_ORYSJ; ALDOL_ORYSJ; AOXA_BOVIN; AOXA_CAVPO; AOXA_HUMAN; AOXA_MACFA; AOXA_MOUSE; AOXA_RABIT; AOXA_RAT; AOXB_CAVPO; AOXB_MACFA; AOXB_M | ChEBI |
| PUBCHEM_PATENT_ID | EP0733633A1; EP0754046A1; US5753664; US5869468; US6060463; WO1995026734A1 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0733633A1; US5753664 | IBM Patent Data |
| Patent Database Links | EP0850924; EP0936217; EP0956855; EP0958821; EP0970694; EP0984012; EP1016407; EP1084710; EP1104760; EP1177797; EP1229034; EP1234576; EP1258244; EP1428531; EP1452528; EP1457490; EP1471065; EP1552824; EP1600440; EP1609479; EP1640007; EP1647275; EP1666041; EP | ChEBI |
| Patent Database Links | EP1669074 | ChEBI |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_1442; REACT_401; REACT_624 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GUAD-1-E | Guanine Deaminase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1960 | 0.73 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GUAD_HUMAN | Q9Y2T3 | Guanine Deaminase, Human | 1960 | 0.73 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Purine catabolism |
No pre-computed analogs available. Try a structural similarity search.