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80214-45-5 | Adenosine5'-(tetrahydrogen triphosphate),2'-deoxy-2'-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]- (9CI)
CAS No: 80214-45-5 Catalog No: AG0054D3 MDL No:
Product Description
Catalog Number:
AG0054D3
Chemical Name:
Adenosine5'-(tetrahydrogen triphosphate),2'-deoxy-2'-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]- (9CI)
CAS Number:
80214-45-5
Molecular Formula:
C22H28N7O14P3S
Molecular Weight:
739.4825
IUPAC Name:
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
InChI:
InChI=1S/C22H28N7O14P3S/c1-28(2)14-7-3-6-13-12(14)5-4-8-16(13)47(38,39)27-17-19(30)15(9-40-45(34,35)43-46(36,37)42-44(31,32)33)41-22(17)29-11-26-18-20(23)24-10-25-21(18)29/h3-8,10-11,15,17,19,22,27,30H,9H2,1-2H3,(H,34,35)(H,36,37)(H2,23,24,25)(H2,31,32,33)/t15-,17-,19-,22-/m1/s1
InChI Key:
LJBBNUJRGFSTNW-YDVTWLGESA-N
SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1NS(=O)(=O)c1cccc2c1cccc2N(C)C)n1cnc2c1ncnc2N
Properties
Complexity:
1370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
739.063g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
739.482g/mol
Monoisotopic Mass:
739.063g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
317A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3
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