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Basic Description
| Synonyms | Acefylline | 652-37-9 | Theophylline-7-acetic acid | Acephylline | Theophyllineacetic acid | Carboxymethyltheophylline | Theophyllin-7-ylacetic acid | 7-(Carboxymethyl)theophylline | 7-Theophyllineacetic acid | 7-Theophyllinylacetic acid | 1,3-Dimethylxanthine-7-acetic acid | |
|---|---|
| Specifications & Purity | 10mM in DMSO |
| Storage Temp | Store at -80°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Imidazopyrimidines
- Subclass Purines and purine derivatives
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Class
Imidazopyrimidines
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Alpha amino acids and derivatives Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Alpha-amino acid or derivatives - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Vinylogous amide - Lactam - Urea - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
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Associated Targets(Human)
ADORA2B
Tclin
Adenosine A2b receptor (7672 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hdac6
Histone deacetylase 6 (222 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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rep
Replicase polyprotein 1ab (378 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid |
|---|---|
| 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) |
| InChIKey | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
| Smiles | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O |
| Isomeric SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O |
| WGK Germany | 2 |
| RTECS | UO7451300 |
| Alternate CAS | 18833-13-1 |
| Molecular Weight | 238.2 |
| Beilstein | 279221 |
| Reaxy-Rn | 279221 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Melt Point(°C) | 270-272°C |
|---|---|
| Molecular Weight | 238.200 g/mol |
| XLogP3 | -0.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 238.07 Da |
| Monoisotopic Mass | 238.07 Da |
| Topological Polar Surface Area | 95.700 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 385.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Citations of This Product
| 1. Jiahui Ye, Longfei Mao, Luoyijun Xie, Rongjun Zhang, Yulin Liu, Lizeng Peng, Jianxue Yang, Qingjiao Li, Miaomiao Yuan. (2021) Discovery of a Series of Theophylline Derivatives Containing 1,2,3-Triazole for Treatment of Non-Small Cell Lung Cancer. Frontiers in Pharmacology, 12 (753676). |
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