Home Halogens 5'-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P'-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)

5'-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P'-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)

CAS No.:
163706-36-3
Catalog Number:
AG001UBV
Molecular Formula:
C17H21Cl2F3N5Na4O12P3S2
Molecular Weight:
864.2865
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$333
- +
Product Description
Catalog Number:
AG001UBV
Chemical Name:
5'-Adenylic acid, N-[2-(methylthio)ethyl]-2-[(3,3,3-trifluoropropyl)thio]-, anhydride with P,P'-(dichloromethylene)bis[phosphonic acid], sodium salt (1:1:4)
CAS Number:
163706-36-3
Molecular Formula:
C17H21Cl2F3N5Na4O12P3S2
Molecular Weight:
864.2865
MDL Number:
MFCD14635359
IUPAC Name:
tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
InChI:
InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
InChI Key:
COWWROCHWNGJHQ-OPKBHZIBSA-J
SMILES:
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])[O-].[Na+].[Na+].[Na+].[Na+]
UNII:
2144G00Y7W
Properties
Complexity:
1110  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
862.876g/mol
Formal Charge:
0
Heavy Atom Count:
48  
Hydrogen Bond Acceptor Count:
21  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
864.274g/mol
Monoisotopic Mass:
862.876g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
318A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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Properties