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102508-08-7 | Adenosine, 5'-[[3-(acetylamino)propyl]methylsulfonio]-5'-deoxy- (9CI)
CAS No: 102508-08-7 Catalog No: AG0007LZ MDL No:
Product Description
Catalog Number:
AG0007LZ
Chemical Name:
Adenosine, 5'-[[3-(acetylamino)propyl]methylsulfonio]-5'-deoxy- (9CI)
CAS Number:
102508-08-7
Molecular Formula:
C16H25N6O4S+
Molecular Weight:
397.4725
IUPAC Name:
3-acetamidopropyl-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
InChI:
InChI=1S/C16H24N6O4S/c1-9(23)18-4-3-5-27(2)6-10-12(24)13(25)16(26-10)22-8-21-11-14(17)19-7-20-15(11)22/h7-8,10,12-13,16,24-25H,3-6H2,1-2H3,(H2-,17,18,19,20,23)/p+1
InChI Key:
XXBJCYSJHSSBKZ-UHFFFAOYSA-O
SMILES:
C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCNC(=O)C
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.166g/mol
Formal Charge:
1
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
397.474g/mol
Monoisotopic Mass:
397.166g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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