Cas no 35873-41-7 (1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-pentyl-)
35873-41-7 structure
Product Name:1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-pentyl-
CAS No:35873-41-7
MF:C12H18N4O2
MW:250.296922206879
CID:920782
PubChem ID:118883
Update Time:2025-04-19
1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-pentyl- Chemical and Physical Properties
Names and Identifiers
-
- 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-pentyl-
- 1,3-dimethyl-8-pentyl-7H-purine-2,6-dione
- 1,3-Dimethyl-8-pentyl-3,7-dihydro-1H-purine-2,6-dione
- 35873-41-7
- 3,7-dihydro-1,2-dimethyl-8-pentyl-1H-purine-2,6-dione
- 1,3-Dimethyl-8-pentyl-1H-purine-2,6(3H,7H)-dione
- 8-Pentyltheophylline
- SCHEMBL9844925
- 3,7-Dihydro-1,3-dimethyl-8-pentyl-1H-purine-2,6-dione
- Xanthine, 1,3-dimethyl-8-pentyl-
- Theophylline, 8-pentyl-
- DTXSID20189427
- BRN 0538445
- 8-pentyl-theophylline
- 1,3-dimethyl-8-pentyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
-
- Inchi： 1S/C12H18N4O2/c1-4-5-6-7-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)
- InChI Key： KRQCFJVRGKISQO-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=C(CCCCC)N2)N(C)C(N1C)=O
Computed Properties
- Exact Mass: 249.13531
- Monoisotopic Mass: 250.14297583g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 347
- 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: 2.3
- Topological Polar Surface Area: 69.3?2
Experimental Properties
- PSA: 66.4
1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-pentyl- Related Literature
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
-
Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
-
S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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