Cas no 35873-40-6 (1h-purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl-)
35873-40-6 structure
Product Name:1h-purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl-
CAS No:35873-40-6
MF:C11H16N4O2
MW:236.270341873169
CID:920781
PubChem ID:95025
Update Time:2025-04-19
1h-purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1h-purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl-
- 8-butyl-1,3-dimethyl-7H-purine-2,6-dione
- 8-Butyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 8-Butyltheophylline
- 4-26-00-02478 (Beilstein Handbook Reference)
- 8-butyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
- 8-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- Xanthine, 8-butyl-1,3-dimethyl-
- NSC 14116
- NSC-14116
- 1H-Purine-2, 8-butyl-3,7-dihydro-1,3-dimethyl-
- 8-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- NSC14116
- SCHEMBL9406533
- DTXSID60189426
- 35873-40-6
- Theophylline, 8-butyl-
- BRN 0235783
-
- Inchi： 1S/C11H16N4O2/c1-4-5-6-7-12-8-9(13-7)14(2)11(17)15(3)10(8)16/h4-6H2,1-3H3,(H,12,13)
- InChI Key： VPISOLDSBFMXDM-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=C(CCCC)N2)N(C)C(N1C)=O
Computed Properties
- Exact Mass: 235.11965
- Monoisotopic Mass: 236.12732577g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 333
- 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: 1.7
- Topological Polar Surface Area: 69.3?2
Experimental Properties
- PSA: 66.4
1h-purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl- Related Literature
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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