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791114-20-0 | Adenosine, 8-(1-octadecynyl)-
CAS No: 791114-20-0 Catalog No: AG005BNE MDL No:
Product Description
Catalog Number:
AG005BNE
Chemical Name:
Adenosine, 8-(1-octadecynyl)-
CAS Number:
791114-20-0
Molecular Formula:
C28H45N5O4
Molecular Weight:
515.6880
IUPAC Name:
(2R,3R,4S,5R)-2-(6-amino-8-octadec-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C28H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-23-26(29)30-20-31-27(23)33(22)28-25(36)24(35)21(19-34)37-28/h20-21,24-25,28,34-36H,2-16,19H2,1H3,(H2,29,30,31)/t21-,24-,25-,28-/m1/s1
InChI Key:
PPRDWWDPYMJSDR-VGSCBBJJSA-N
SMILES:
CCCCCCCCCCCCCCCCC#Cc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)ncnc2N
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
515.347g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
515.699g/mol
Monoisotopic Mass:
515.347g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
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