Cas no 58265-54-6 (theophylline, [8-14c])
![theophylline, [8-14c] structure](https://ossimg.kuujia.com/scimg/58500/58265-54-6x500.png)
theophylline, [8-14c] structure
Product Name:theophylline, [8-14c]
CAS No:58265-54-6
MF:C7H8N4O2
MW:182.156561851501
CID:948272
PubChem ID:12203055
Update Time:2025-04-19
theophylline, [8-14c] Chemical and Physical Properties
Names and Identifiers
-
- theophylline, [8-14c]
- Theophylline,[8-14c]
- 58265-54-6
-
- Inchi： 1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i3+2
- InChI Key： ZFXYFBGIUFBOJW-YZRHJBSPSA-N
- SMILES： O=C1C2=C(N=[14CH]N2)N(C)C(N1C)=O
Computed Properties
- Exact Mass: 182.06796750g/mol
- Monoisotopic Mass: 182.06796750g/mol
- Isotope Atom Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 267
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0
- Topological Polar Surface Area: 69.3?2
theophylline, [8-14c] Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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