Cas no 10226-65-0 (1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-oxobutyl)-)
10226-65-0 structure
Product Name:1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-oxobutyl)-
CAS No:10226-65-0
MF:C11H14N4O3
MW:250.253861904144
CID:1132609
PubChem ID:10634405
Update Time:2025-04-20
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-oxobutyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-oxobutyl)-
- 7-(3-oxobutyl)theophylline
- DTXSID101190558
- 3,7-Dihydro-1,3-dimethyl-7-(3-oxobutyl)-1H-purine-2,6-dione
- CHEMBL86048
- SCHEMBL10967382
- 10226-65-0
-
- Inchi： 1S/C11H14N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3
- InChI Key： WDNTXUDSVHZABP-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=CN2CCC(C)=O)N(C)C(N1C)=O
Computed Properties
- Exact Mass: 250.10672
- Monoisotopic Mass: 250.10659032g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 398
- 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: -0.9
- Topological Polar Surface Area: 75.5?2
Experimental Properties
- PSA: 75.51
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-oxobutyl)- Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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Xingjie Wu,Linzhu Zhou,Yue Su,Chang-Ming Dong J. Mater. Chem. B, 2016,4, 2142-2152
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
10226-65-0 (1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-oxobutyl)-) Related Products
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