Theophylline-7-acetic acid - ≥98% , CAS No.652-37-9

CAS: 652-37-9 Cat. No.: T111224 Molecular Weight: 238.2 Beilstein Registry Number: 279221 EC Number: 211-490-2

GRADE & PURITY ≥98%

Synonyms

Tox21_113765 | DB13573 | NSC52996 | NSC-52996 | Q4673059 | Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- | 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid | 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)a

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Tox21_113765 | DB13573 | NSC52996 | NSC-52996 | Q4673059 | Purine-7-acetic acid, 1, 2, 3, 6-tetrahydro-1, 3-dimethyl-2, 6-dioxo- | 2-(1, 3-Dimethyl-2, 6-dioxo-1, 2, 3, 6-tetrahydro-7H-purin-7-yl)aceticacid | 2-(1, 3-Dimethyl-2, 6-dioxo-2, 3-dihydro-1H-purin-7(6H)-yl)a

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184352
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184352
• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
• InChIKey: HCYFGRCYSCXKNQ-UHFFFAOYSA-N
• 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)
• 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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• 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

References

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,      [PMID:34764872] [10.3389/fphar.2021.753676]