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127343-33-3 | Adenosine, 5'-S-hexyl-5'-thio- (9CI)
CAS No: 127343-33-3 Catalog No: AG000WWW MDL No:
Product Description
Catalog Number:
AG000WWW
Chemical Name:
Adenosine, 5'-S-hexyl-5'-thio- (9CI)
CAS Number:
127343-33-3
Molecular Formula:
C16H25N5O3S
Molecular Weight:
367.4664
IUPAC Name:
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(hexylsulfanylmethyl)oxolane-3,4-diol
InChI:
InChI=1S/C16H25N5O3S/c1-2-3-4-5-6-25-7-10-12(22)13(23)16(24-10)21-9-20-11-14(17)18-8-19-15(11)21/h8-10,12-13,16,22-23H,2-7H2,1H3,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1
InChI Key:
UNOIZRJTCCVMMW-XNIJJKJLSA-N
SMILES:
CCCCCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
367.168g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
367.468g/mol
Monoisotopic Mass:
367.168g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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