Cas no 58337-46-5 (Adenosine, 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate], lithium salt (9CI))
![Adenosine, 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate], lithium salt (9CI) structure](https://ossimg.kuujia.com/scimg/58500/58337-46-5x500.png)
58337-46-5 structure
Product Name:Adenosine, 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate], lithium salt (9CI)
CAS No:58337-46-5
MF:C11H18Li2N5O13P3
MW:535.089604854584
CID:366778
PubChem ID:133126638
Update Time:2025-04-19
Adenosine, 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate], lithium salt (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Adenosine, 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate], lithium salt (9CI)
- ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
- α,β-METHYLENEADENOSINE-5'-TRIPHOSPHATE
- adenosine 5'-[α,β-methylene]triphosphate lithium
- 58337-46-5
-
- Inchi： 1S/C11H18N5O12P3.2Li.H2O/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25;;;/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25);;;1H2/q;2*+1;/p-2/t5-,7-,8-,11-;;;/m1.../s1
- InChI Key： MYDKEAIGOVGKNL-MTQUBGKESA-L
- SMILES： P(CP(=O)([O-])OP(=O)(O)O)(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O.O.[Li+].[Li+]
Computed Properties
- Exact Mass: 521.01100
- Monoisotopic Mass: 535.0434035g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 34
- Rotatable Bond Count: 8
- Complexity: 784
- Covalently-Bonded Unit Count: 4
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 277?2
Experimental Properties
- PSA: 308.56000
- LogP: -1.00530
Adenosine, 5'-[hydrogen[[hydroxy(phosphonooxy)phosphinyl]methyl]phosphonate], lithium salt (9CI) Related Literature
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Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
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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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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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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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