Cas no 51953-26-5 (1H-Purine-2,6-dione, 3,9-dihydro-)
51953-26-5 structure
Product Name:1H-Purine-2,6-dione, 3,9-dihydro-
CAS No:51953-26-5
MF:C5H2N4O2
MW:150.094979763031
CID:360977
PubChem ID:5274271
Update Time:2025-04-19
1H-Purine-2,6-dione, 3,9-dihydro- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Purine-2,6-dione, 3,9-dihydro-
- purine-2,6-dione
- 2,6-dihydro-1H-purine-2,6-dione
- 51953-26-5
- SCHEMBL8662289
- DTXSID70414973
- SCHEMBL308136
- 1H-purine-2,6-dione
- 42165-52-6
-
- Inchi： 1S/C5H2N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H,9,10,11)
- InChI Key： FAIAJSOSTNJZCI-UHFFFAOYSA-N
- SMILES： O=C1C2C(N=CN=2)=NC(N1)=O
Computed Properties
- Exact Mass: 152.03352
- Monoisotopic Mass: 150.01777532g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 338
- 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: 83.2?2
Experimental Properties
- PSA: 86.88
1H-Purine-2,6-dione, 3,9-dihydro- Related Literature
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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