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101565-58-6 | Adenosine, N-(4-phenylbutyl)- (9CI)
CAS No: 101565-58-6 Catalog No: AG0004U3 MDL No:
Product Description
Catalog Number:
AG0004U3
Chemical Name:
Adenosine, N-(4-phenylbutyl)- (9CI)
CAS Number:
101565-58-6
Molecular Formula:
C20H25N5O4
Molecular Weight:
399.4436
IUPAC Name:
2-(hydroxymethyl)-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-3,4-diol
InChI:
InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)
InChI Key:
QNQVVNSRYWTXJV-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCCCc1ccccc1
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.191g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
399.451g/mol
Monoisotopic Mass:
399.191g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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