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78261-65-1 | 5'-Adenylic acid, N-(4-aminobutyl)-
CAS No: 78261-65-1 Catalog No: AG005C9C MDL No:
Product Description
Catalog Number:
AG005C9C
Chemical Name:
5'-Adenylic acid, N-(4-aminobutyl)-
CAS Number:
78261-65-1
Molecular Formula:
C14H23N6O7P
Molecular Weight:
418.3422
IUPAC Name:
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C14H23N6O7P/c15-3-1-2-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(22)10(21)8(27-14)5-26-28(23,24)25/h6-8,10-11,14,21-22H,1-5,15H2,(H,16,17,18)(H2,23,24,25)/t8-,10-,11-,14-/m1/s1
InChI Key:
SNUAPXPJVSPGRN-IDTAVKCVSA-N
SMILES:
NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
418.137g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
418.347g/mol
Monoisotopic Mass:
418.137g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.4
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