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100924-69-4 | Adenosine, 5'-S-[3-amino-3-(hydroxyphosphinyl)propyl]-5'-thio- (9CI)
CAS No: 100924-69-4 Catalog No: AG00037C MDL No:
Product Description
Catalog Number:
AG00037C
Chemical Name:
Adenosine, 5'-S-[3-amino-3-(hydroxyphosphinyl)propyl]-5'-thio- (9CI)
CAS Number:
100924-69-4
Molecular Formula:
C13H21N6O5PS
Molecular Weight:
404.3818
IUPAC Name:
[1-amino-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-hydroxy-oxophosphanium
InChI:
InChI=1S/C13H19N6O5PS/c14-7(25(22)23)1-2-26-3-6-9(20)10(21)13(24-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-7,9-10,13,20-21H,1-3,14H2,(H2-,15,16,17,22,23)/p+1
InChI Key:
SJJFMWYZKMKJIC-UHFFFAOYSA-O
SMILES:
OP(=O)C(CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.095g/mol
Formal Charge:
1
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
403.374g/mol
Monoisotopic Mass:
403.095g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
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