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139639-83-1 | Adenosine, N-benzoyl-2'-deoxy-8-methoxy- (9CI)
CAS No: 139639-83-1 Catalog No: AG001BFT MDL No:
Product Description
Catalog Number:
AG001BFT
Chemical Name:
Adenosine, N-benzoyl-2'-deoxy-8-methoxy- (9CI)
CAS Number:
139639-83-1
Molecular Formula:
C18H19N5O5
Molecular Weight:
385.3740
IUPAC Name:
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methoxypurin-6-yl]benzamide
InChI:
InChI=1S/C18H19N5O5/c1-27-18-21-14-15(22-17(26)10-5-3-2-4-6-10)19-9-20-16(14)23(18)13-7-11(25)12(8-24)28-13/h2-6,9,11-13,24-25H,7-8H2,1H3,(H,19,20,22,26)/t11-,12+,13+/m0/s1
InChI Key:
OHFJUJYGEWKGKR-YNEHKIRRSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1c(OC)nc2c1ncnc2NC(=O)c1ccccc1
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
385.139g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
385.38g/mol
Monoisotopic Mass:
385.139g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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