Cas no 34330-88-6 ( )
structure
Product Name:
CAS No:34330-88-6
MF:C17H20N8O4
MW:400.39190196991
CID:918996
PubChem ID:225239
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 8-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
- 1,3-Bis(8-theophylline)propane
- 34330-88-6
- CHEMBL4440840
- 1,3-bis(theophyllin-8-yl)propane
- NSC-14406
- 8,8'-propane-1,3-diylbis(1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione)
- DTXSID80279878
- Theophylline (8CI),8'-trimethylenedi-
- 8,3-dimethylpurine-2,6(1H,3H)-dione
- 1H-Purine-2, 8,8'-(1,3-propanediyl)bis(3,7-dihydro-1,3-dimethyl-
- NSC14406
-
-
- Inchi： 1S/C17H20N8O4/c1-22-12-10(14(26)24(3)16(22)28)18-8(20-12)6-5-7-9-19-11-13(21-9)23(2)17(29)25(4)15(11)27/h5-7H2,1-4H3,(H,18,20)(H,19,21)
- InChI Key： UHILXWREAWPVNW-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=C(CCCC3=NC4=C(C(N(C)C(N4C)=O)=O)N3)N2)N(C)C(N1C)=O
Computed Properties
- Exact Mass: 400.161
- Monoisotopic Mass: 400.161
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 29
- Rotatable Bond Count: 4
- Complexity: 687
- 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: 139?2
Experimental Properties
- Density: 1.502
- Boiling Point: 800.4°C at 760 mmHg
- Flash Point: 437.8°C
- Refractive Index: 1.663
- PSA: 138.6
Related Literature
-
Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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