Cas no 109987-37-3 (1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI))
109987-37-3 structure
Product Name:1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI)
CAS No:109987-37-3
MF:C6H4N4O2
MW:167.140045166016
CID:128659
PubChem ID:45039929
Update Time:2025-04-18
1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI)
- 3,7-Dihydro-1-(methyl-d3)-1H-purine-2,6-dione
- 1-METHYLXANTHINE-D3
- 1-(trideuteriomethyl)purine-2,6-dione
- 109987-37-3
-
- Inchi： 1S/C6H4N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3/i1D3
- InChI Key： SNXCZWZKBPOLIM-FIBGUPNXSA-N
- SMILES： O=C1C2C(N=CN=2)=NC(N1C([2H])([2H])[2H])=O
Computed Properties
- Exact Mass: 170.07114
- Monoisotopic Mass: 167.05225562g/mol
- Isotope Atom Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 366
- 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: -0.6
- Topological Polar Surface Area: 74.5?2
Experimental Properties
- Density: 1.568
- Refractive Index: 1.627
- PSA: 77.74
- LogP: -1.05010
1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI) Related Literature
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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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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
109987-37-3 (1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI)) Related Products
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