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115678-79-0 | Adenosine 5'-(tetrahydrogen triphosphate), 8-[(4-bromo-2,3-dioxobutyl)thio]- (9CI)
CAS No: 115678-79-0 Catalog No: AG000GQE MDL No:
Product Description
Catalog Number:
AG000GQE
Chemical Name:
Adenosine 5'-(tetrahydrogen triphosphate), 8-[(4-bromo-2,3-dioxobutyl)thio]- (9CI)
CAS Number:
115678-79-0
Molecular Formula:
C14H19BrN5O13P3S
Molecular Weight:
670.2166
IUPAC Name:
[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
InChI:
InChI=1S/C14H15BrN5O13P3S/c15-1-5(21)6(22)3-37-14-19-8-11(16)17-4-18-12(8)20(14)13-10(24)9(23)7(31-13)2-30-35(27)33-36(28,29)32-34(25)26/h4,7,9-10,13,23-24H,1-3H2,(H2-2,16,17,18,25,26,28,29)/p+2/t7-,9-,10-,13-/m1/s1
InChI Key:
ZGEDWISPSTWKIR-QYVSTXNMSA-P
SMILES:
BrCC(=O)C(=O)CSc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)OP(=O)(OP(=O)O)O)ncnc2N
Properties
Complexity:
957
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
666.894g/mol
Formal Charge:
2
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
668.197g/mol
Monoisotopic Mass:
666.894g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
298A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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