Cas no 18837-96-2 (Adenosine,N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, barium salt(2:1) (9CI))
18837-96-2 structure
Product Name:Adenosine,N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, barium salt(2:1) (9CI)
CAS No:18837-96-2
MF:C36H46BaN10O16P2
MW:1074.08236551285
CID:123204
PubChem ID:72941524
Update Time:2025-04-18
Adenosine,N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, barium salt(2:1) (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Adenosine,N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, barium salt(2:1) (9CI)
- [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate,barium(2+)
- Barium dibutyacyladenosine cyclphosphate
- Bucladesine barium
- Bucladesine barium salt
- UNII-2ZC4ZS8T1A
- 18837-96-2
- Q27255857
- Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, barium salt (2:1)
- Bucladesine barium salt [MI]
- [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;barium(2+)
- 2ZC4ZS8T1A
-
- Inchi： 1S/2C18H24N5O8P.Ba/c2*1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h2*8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/q;;+2/p-2/t2*10-,14-,15-,18-;/m11./s1
- InChI Key： SGRJEVOMCAWIMW-NGVPHMJWSA-L
- SMILES： [Ba+2].P1(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@H](N3C=NC4C(NC(CCC)=O)=NC=NC3=4)O2)OC(CCC)=O)O1.P1(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@H](N3C=NC4C(NC(CCC)=O)=NC=NC3=4)O2)OC(CCC)=O)O1
Computed Properties
- Exact Mass: 1074.16000
- Monoisotopic Mass: 1074.162096g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 22
- Heavy Atom Count: 65
- Rotatable Bond Count: 16
- Complexity: 751
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 334?2
Experimental Properties
- PSA: 325.60000
- LogP: 4.50320
Adenosine,N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate, barium salt(2:1) (9CI) Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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