5614-56-2

Basic information

• Product Name: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid
• Synonyms: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid;1-Theobromineacetic acid;1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-;3,7-Dimethylxanthine-1-methanecarboxylic acid;Einecs 227-034-0
• CAS NO: 5614-56-2
• Molecular Formula: C₉H₁₀N₄O₄
• Molecular Weight: 238.2001
• EINECS: 227-034-0
• Mol File: 5614-56-2.mol
• Article Data: 4

Chemical Properties

• Melting Point: 260 °C
• Boiling Point: 562.9°Cat760mmHg
• Flash Point: 294.2°C
• Appearance: /
• Density: 1.64g/cm³
• Vapor Pressure: 1.66E-13mmHg at 25°C
• PKA: 3.61±0.10(Predicted)
• CAS DataBase Reference: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid(5614-56-2)
• EPA Substance Registry System: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid(5614-56-2)

Safety Data

• Hazardous Substances Data: 5614-56-2(Hazardous Substances Data)

Usage

Central nervous system stimulant

It serves as a central nervous system stimulant.

Diuretic effects

Theophylline has diuretic effects, helping the body eliminate excess fluid.

InChI:InChI=1/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)/p-1

Upstream product

• 83-67-0 theobromine / 
• 75449-03-5 (3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purine-1-yl) acetic acid ethyl ester 
• 79-11-8 chloroacetic acid 

Downstream Products

• 169563-63-7 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester 
• 169563-66-0 N-(1-Acetyl-2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine)-N,N'-dicyclohexylurea 
• 169563-64-8 2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester 

Relevant articles and documents

N-(4-Arylpiperazinoalkyl)acetamide derivatives of 1,3- and 3,7-dimethyl-1H-purine-2,6(3H,7H)-diones and their 5-HT6, 5-HT7, and D2 receptors affinity

A series of N-(arylpiperazinyl)acetamide derivatives of 1,3- and 3,7-dimethyl-1H-purine-2,6(3H,7H)-dione was synthesized and biologically evaluated in in vitro competition binding experiments for serotonin 5-HT6, 5-HT7, and dopamine D2 receptors. The structure-affinity relationships for this group of compounds allowed for determination of structural features responsible for receptor affinity. Among the investigated derivatives, compounds 5 and 12 with (2,3-dichlorophenyl)piperazine moiety were classified as potent dual 5-HT6/D2 receptors ligands, whereas compound 4, with 4-(benzo[d]isothiazol-3-yl)piperazine moiety, and compounds 8 and 15, with (2,3-dichlorophenyl)piperazine moiety, were classified as potent D2 receptor ligands.

Xanthine LSD1 inhibitor and preparation method and application thereof

The invention belongs to the field of medicinal chemistry, and discloses a xanthine structure containing LSD1 inhibitor, a synthesizing method and related application. The xanthine LSD1 inhibitor is characterized in that the structure formula is shown in the description, wherein R1 is benzyl; R2 is 1-3 alkyl and carboxylic acid derivates; R3 is heteroatom substituted hexatomic ring. The LSD1 enzymatic activity detection result shows that the xanthine compound of such series is good in effect on inhibiting LSD1 and can be used as a lead compound, and on that basis, a novel LSD inhibitor is further designed (refer to Specification).