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161016-93-9 | Adenosine, 3'-O-[6-[(triphenylmethyl)thio]hexyl]- (9CI)
CAS No: 161016-93-9 Catalog No: AG001VL2 MDL No:
Product Description
Catalog Number:
AG001VL2
Chemical Name:
Adenosine, 3'-O-[6-[(triphenylmethyl)thio]hexyl]- (9CI)
CAS Number:
161016-93-9
Molecular Formula:
C35H39N5O4S
Molecular Weight:
625.7803
IUPAC Name:
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(6-tritylsulfanylhexoxy)oxolan-3-ol
InChI:
InChI=1S/C35H39N5O4S/c36-32-29-33(38-23-37-32)40(24-39-29)34-30(42)31(28(22-41)44-34)43-20-12-1-2-13-21-45-35(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-11,14-19,23-24,28,30-31,34,41-42H,1-2,12-13,20-22H2,(H2,36,37,38)/t28-,30-,31-,34-/m1/s1
InChI Key:
GHONJDIJEZXBIW-UTBAFCPYSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1OCCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)O)n1cnc2c1ncnc2N
Properties
Complexity:
825
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
625.272g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
625.788g/mol
Monoisotopic Mass:
625.272g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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