Basic information
- CAS
89073-57-4- Standard SMILES
CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O- InChIKey
IWALGNIFYOBRKC-UHFFFAOYSA-N- Molecular formula
- C17H20N4O5S
- Average molar mass
- 392.4 g/mol
- Monoisotopic mass
- 392.11544092
Overview
adenosine receptor antagonist
Names & identifiers
- Preferred name
- 4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonic acid
- IUPAC
- 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
- English name
- 1,3-Dipropyl-8-p-sulfophenylxanthine
- Molecular formula
- C17H20N4O5S
- Molecular weight
- 392.43
Names & synonyms
1,3-Dipropyl-8-p-sulfophenylxanthine89073-57-4DPSPXPSPX1,3-Dipropyl-8-(4-sulfophenyl)xanthine1,3-Dspx1,3-Dipropyl-8-sulfophenylxanthineDTXSID702375284-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonic acidRefChem:72826DTXCID201600194-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
Show more names
Zolpidem Impurity 59-d68-(p-Sulfophenyl)-1,3-dipropylxanthine1,3-DIPROPYL-8-P-SULFOPHENYLXANTHINE WAT ER SOLUBLE ADENOSINAPS-BIOTINYL DIHYCROCHLORIDE (RBIOPROBE ) N(D-BIOTINYLAMINOPHEN4-[(1,3-Dipropyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin)-8-yl]benzenesulfonic acid
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acidCHEMBL4183334-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-benzenesulfonic acid1,3-Dipropyl-8-(p-sulfophenyl)xanthineIWALGNIFYOBRKC-UHFFFAOYSA-NLopac-A-022Lopac0_000145MLS002153336
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 671
Experimental & physicochemical properties
LogP-0.03
Solubility>58.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 300 °C · >300°C
- Density
- 1.3115 · 1.3115 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Refrigerator
- solubility
- 2 O: · H2O: 0.43 mg/mL
- form
- solid
- pka
- -1.59 · -1.59±0.50(Predicted)
- color
- white
- Water Solubility
- 1.3 g/L · 1.3g/L(temperature not stated)
- Stability
- 4 °C · Store tightly sealed at RT; Solutions stable at 4 °C for several days
- InChI
- 1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS.
Applications
UsesWater soluble adenosine receptor antagonist with slight selectivity for A1 receptors.
Suppliers9 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
2 records
Compound notes
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