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  • 5-Tosyladenosine
Name:5-Tosyladenosine
CAS No:5135-30-8

PRODUCT DESCRIPTION

【Name】
5'-Tosyladenosine
【CAS Registry number】
5135-30-8
【Synonyms】
5'-O-[(4-methylphenyl)sulfonyl]adenosine
Adenosine 5-(toluene-4-sulphonate)
5-Tosyladenosine
adenosine 5'-(toluene-4-sulphonate)
N-(5-diethylaminopentan-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,5,10-triazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene-7,9-diamine
adenosine, 5'-(4-methylbenzenesulfonate)
【EINECS(EC#)】
225-883-1
【Molecular Formula】
C17H19N5O6S (Products with the same molecular formula)
【Molecular Weight】
421.42
【Inchi】
InChI=1/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13?,14-,17-/m1/s1
【Canonical SMILES】
CC1=CC=C(C=C1)S(=O)(=O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O
【Isomers smiles】
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O
【MOL File】
5135-30-8.mol

Chemical and Physical Properties

【Appearance】
white powder.
【Density】
1.82 g/cm3
【Melting Point】
151-153℃
【Boiling Point】
824.5 °C at 760 mmHg
【Refractive Index】
1.767
【Flash Point】
824.5 °C at 760 mmHg
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
-20°C
【Computed Properties】
Molecular Weight:421.42766 [g/mol]
Molecular Formula:C17H19N5O6S
XLogP3:-0.4
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:5
Tautomer Count:3
Exact Mass:421.105604
MonoIsotopic Mass:421.105604
Topological Polar Surface Area:171
Heavy Atom Count:29
Formal Charge:0
Complexity:670
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:3
Feature 3D Cation Count:4
Feature 3D Ring Count:4
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:114

Safety and Handling

【Safety Statements 】
S24/25

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