Cas no 112384-44-8 (1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-methyl-1-oxo-2-propen-1-yl)-)
112384-44-8 structure
Product Name:1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-methyl-1-oxo-2-propen-1-yl)-
CAS No:112384-44-8
MF:C11H12N4O3
MW:248.237981796265
CID:129759
Update Time:2024-03-05
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-methyl-1-oxo-2-propen-1-yl)- Chemical and Physical Properties
Names and Identifiers
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- 1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-methyl-1-oxo-2-propen-1-yl)-
- 1H-Purine-2,6-dione, 1,3-dimethyl-7-(2-methyl-1-oxo-2-propenyl)- (9CI)
- 1H-Purine-2,6-dione, 1,3-dimethyl-7-(2-methyl-1-oxo-2-propenyl)- (9CI)
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-methyl-1-oxo-2-propen-1-yl)-
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- Inchi： 1S/C11H12N4O3/c1-6(2)9(16)15-5-12-8-7(15)10(17)14(4)11(18)13(8)3/h5H,1H2,2-4H3
- InChI Key： YXFFSJZWMUGVHZ-UHFFFAOYSA-N
- SMILES： N1(C(=O)C(C)=C)C2=C(N(C)C(=O)N(C)C2=O)N=C1
Computed Properties
- Exact Mass: 248.09106
- Monoisotopic Mass: 248.091
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 1
- Complexity: 448
- 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: 0.8
- Topological Polar Surface Area: 75.5A^2
Experimental Properties
- PSA: 78.89
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(2-methyl-1-oxo-2-propen-1-yl)- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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