Acefylline

enlarge

Systematic / IUPAC Name: 2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid

ID: Reference2506

Other Names: Theophylline-7-acetic acid;
Acephylline;
1,3-Dimethylxanthine-7-acetic acid;
7-(Carboxymethyl)theophylline;
Carboxymethyltheophylline ; more

Formula: C9H10N4O4

Class: Therapeutics/Prescription Drugs Sports Doping Drugs

Spectral Data

Acefylline mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive HF Orbitrap
No. of Spectral Trees 1
No. of Spectra 66
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/23/2015 8:54:21 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
InChI Key HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Canonical SMILES CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
CAS 652379
Splash
Other Names Theophylline-7-acetic acid;
Acephylline;
1,3-Dimethylxanthine-7-acetic acid;
7-(Carboxymethyl)theophylline;
Carboxymethyltheophylline;
7-Theophyllineacetic acid;
7-Theophyllinylacetic acid;
Theophyllin-7-ylacetic acid;
2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid;
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid;
Acefylline piperazine;
Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-Yl)acetic acid;
2-(1,3-Dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid;
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid;
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid;
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid

In Other Databases

PubChem 69550
ChemIDPlus 000837274; 000652379; 062026293; 038953161; 060662751; 014656203; 015031524; 071720417; 074347301; 055912099
ChEMBL CHEMBL70246
ChemSpider 62754
Wikipedia Acefylline