Cas no 34409-10-4 (Adenosine,7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate (9CI))
34409-10-4 structure
Product Name:Adenosine,7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate (9CI)
CAS No:34409-10-4
MF:C18H24N5O8PS
MW:501.450623512268
CID:294820
PubChem ID:3037149
Update Time:2025-04-19
Adenosine,7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Adenosine,7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate (9CI)
- [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-8-sulfanylidene-7H-purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
- N(6)-2'-O-Dibutyryl-8-thiocyclic amp
- Adenosine, 7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate
- 34409-10-4
- CHEMBL3306926
- DTXSID80187984
-
- Inchi： 1S/C18H24N5O8PS/c1-3-5-10(24)21-15-12-16(20-8-19-15)23(18(33)22-12)17-14(30-11(25)6-4-2)13-9(29-17)7-28-32(26,27)31-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,22,33)(H,26,27)(H,19,20,21,24)/t9-,13-,14-,17-/m1/s1
- InChI Key： OKDBZYGQWTWGHH-KRQFVHPKSA-N
- SMILES： S=C1NC2C(NC(CCC)=O)=NC=NC=2N1[C@H]1[C@@H]([C@H]2[C@@H](COP(=O)(O)O2)O1)OC(CCC)=O
Computed Properties
- Exact Mass: 501.108
- Monoisotopic Mass: 501.108
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 33
- Rotatable Bond Count: 8
- Complexity: 836
- 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
- XLogP3: -0.5
- Topological Polar Surface Area: 194?2
Experimental Properties
- Density: 1.57
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.642
- PSA: 216.09000
- LogP: 2.62820
Adenosine,7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate)2'-butanoate (9CI) Related Literature
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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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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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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