Cas no 97474-27-6 (Pp(Chbr)pA)
Pp(Chbr)pA structure
Product Name:Pp(Chbr)pA
CAS No:97474-27-6
MF:C11H17BrN5O12P3
MW:584.10426402092
CID:807540
Update Time:2023-08-03
Pp(Chbr)pA Chemical and Physical Properties
Names and Identifiers
-
- Adenosine, 5'-[hydrogen[bromo[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate] (9CI)
- 5'-adenylyl (alpha,beta-bromomethylene)diphosphonate
- pp(Chbr)pA
- alpha,beta-Bromomethylene-ATP
- Adensosine, 5'-(hydrogen(bromo(hydroxy(phsophenooxy)phosphinyl)methyl)phosphonate)
- 9-{5-O-[{Bromo[hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine
- Pp(Chbr)pA
-
- Inchi： 1S/C11H17BrN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10?,11?/m1/s1
- InChI Key： SZDDAIIYYHYDHQ-PMTYRTFJSA-N
- SMILES： BrC(P(=O)(O)OP(=O)(O)O)P(=O)(O)OC[C@@H]1[C@H]([C@H](C(N2C=NC3C(N)=NC=NC2=3)O1)O)O
Computed Properties
- Exact Mass: 582.927
- Monoisotopic Mass: 582.927
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 7
- Hydrogen Bond Acceptor Count: 16
- Heavy Atom Count: 32
- Rotatable Bond Count: 8
- Complexity: 836
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -4.9
- Topological Polar Surface Area: 270
Experimental Properties
- Density: 2.72
- Boiling Point: 951.2°Cat760mmHg
- Flash Point: 529.1°C
- Refractive Index: 1.91
Pp(Chbr)pA Related Literature
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
-
Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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