Cas no 113793-53-6 (1H-Purinium,2-amino-7-(2-bromoethyl-1,2-d2)-6,9-dihydro-6-oxo-9-b-D-ribofuranosyl- (9CI))
113793-53-6 structure
Product Name:1H-Purinium,2-amino-7-(2-bromoethyl-1,2-d2)-6,9-dihydro-6-oxo-9-b-D-ribofuranosyl- (9CI)
CAS No:113793-53-6
MF:C12H17BrN5O5
MW:393.210204839706
CID:222056
PubChem ID:135583321
Update Time:2025-04-19
1H-Purinium,2-amino-7-(2-bromoethyl-1,2-d2)-6,9-dihydro-6-oxo-9-b-D-ribofuranosyl- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 1H-Purinium,2-amino-7-(2-bromoethyl-1,2-d2)-6,9-dihydro-6-oxo-9-b-D-ribofuranosyl- (9CI)
- 2-amino-7-(2-bromo-1,2-dideuterioethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-9-ium-6-one
- DTXSID80150552
- 113793-53-6
- 1H-Purinium, 2-amino-7-(2-bromoethyl-1,2-d2)-6,9-dihydro-6-oxo-9-beta-D-ribofuranosyl-
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- Inchi： 1S/C12H16BrN5O5/c13-1-2-17-4-18(9-6(17)10(22)16-12(14)15-9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,19-21H,1-3H2,(H2-,14,15,16,22)/p+1/t5-,7-,8-,11-/m1/s1/i1D,2D/t1?,2?,5-,7-,8-,11-
- InChI Key： PYFUWHHRHZDMGS-ACVJGBRKSA-O
- SMILES： BrC([2H])C([2H])N1C2C(NC(N)=NC=2[N+](=C1)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O)=O
Computed Properties
- Exact Mass: 394.06649
- Monoisotopic Mass: 392.05386
- Isotope Atom Count: 2
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 23
- Rotatable Bond Count: 4
- Complexity: 508
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 146
- XLogP3: -1.1
Experimental Properties
- PSA: 146.21
1H-Purinium,2-amino-7-(2-bromoethyl-1,2-d2)-6,9-dihydro-6-oxo-9-b-D-ribofuranosyl- (9CI) Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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3. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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