Cas no 67708-21-8 (8-Oxoxanthine)
8-Oxoxanthine structure
Product Name:8-Oxoxanthine
CAS No:67708-21-8
MF:C5H2N4O3
MW:166.094379901886
CID:2798284
PubChem ID:446859
Update Time:2025-04-21
8-Oxoxanthine Chemical and Physical Properties
Names and Identifiers
-
- 8-oxoxanthine
- 2,3,6,8-tetrahydro-1H-purine-2,6,8-trione
- SCHEMBL4751577
- DTXSID30416110
- 1H-Purine-2,6,8(3H)-trione
- SCHEMBL15777529
- 67708-21-8
- DTXCID80366959
- 8-Oxoxanthine
-
- Inchi： 1S/C5H2N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H2,7,8,9,10,11,12)
- InChI Key： QBWXIMRDQPYHAG-UHFFFAOYSA-N
- SMILES： O=C1C2C(=NC(N=2)=O)NC(N1)=O
Computed Properties
- Exact Mass: 166.01268994Da
- Monoisotopic Mass: 166.01268994Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 0
- Complexity: 367
- 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: -1
- Topological Polar Surface Area: 100?2
8-Oxoxanthine Related Literature
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Masrudin Md Yusoff,Muggundha Raoov,Noorfatimah Yahaya,Noorashikin Md Salleh RSC Adv., 2017,7, 35832-35844
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Hailing Chen,Lu Yin,Meng Liu,Laibing Wang,Michiya Fujiki,Wei Zhang RSC Adv., 2019,9, 4849-4856
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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