Cas no 112384-42-6 (1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(1-oxo-2-propen-1-yl)-)
112384-42-6 structure
Product Name:1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(1-oxo-2-propen-1-yl)-
CAS No:112384-42-6
MF:C10H10N4O3
MW:234.211401462555
CID:129758
Update Time:2024-01-25
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(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-(1-oxo-2-propen-1-yl)-
- 1H-Purine-2,6-dione, 1,3-dimethyl-7-(1-oxo-2-propenyl)- (9CI)
- 1H-Purine-2,6-dione, 1,3-dimethyl-7-(1-oxo-2-propenyl)- (9CI)
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-oxo-2-propen-1-yl)-
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- Inchi： 1S/C10H10N4O3/c1-4-6(15)14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h4-5H,1H2,2-3H3
- InChI Key： YZCSXXPMRZYRQH-UHFFFAOYSA-N
- SMILES： N1(C(=O)C=C)C2=C(N(C)C(=O)N(C)C2=O)N=C1
Computed Properties
- Exact Mass: 234.0754
- Monoisotopic Mass: 234.075
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 408
- 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: 0.4
- Topological Polar Surface Area: 75.5A^2
Experimental Properties
- PSA: 78.89
1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-(1-oxo-2-propen-1-yl)- Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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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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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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