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87932-45-4 | Adenosine,5'-[(bromoacetyl)amino]-5'-deoxy- (9CI)
CAS No: 87932-45-4 Catalog No: AG004FEC MDL No:
Product Description
Catalog Number:
AG004FEC
Chemical Name:
Adenosine,5'-[(bromoacetyl)amino]-5'-deoxy- (9CI)
CAS Number:
87932-45-4
Molecular Formula:
C12H15BrN6O4
Molecular Weight:
387.1893
IUPAC Name:
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-bromoacetamide
InChI:
InChI=1S/C12H15BrN6O4/c13-1-6(20)15-2-5-8(21)9(22)12(23-5)19-4-18-7-10(14)16-3-17-11(7)19/h3-5,8-9,12,21-22H,1-2H2,(H,15,20)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
InChI Key:
IKZBIMXWBHVZQO-JJNLEZRASA-N
SMILES:
BrCC(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
386.034g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
387.194g/mol
Monoisotopic Mass:
386.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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