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115678-78-9 | Adenosine 5'-(trihydrogen diphosphate), 8-[(4-bromo-2,3-dioxobutyl)thio]- (9CI)
CAS No: 115678-78-9 Catalog No: AG000GQF MDL No:
Product Description
Catalog Number:
AG000GQF
Chemical Name:
Adenosine 5'-(trihydrogen diphosphate), 8-[(4-bromo-2,3-dioxobutyl)thio]- (9CI)
CAS Number:
115678-78-9
Molecular Formula:
C14H16BrN5O11P2S
Molecular Weight:
604.2203
IUPAC Name:
[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutanoyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
InChI:
InChI=1S/C14H13BrN5O11P2S/c15-1-4(21)7(22)13(25)34-14-19-6-10(16)17-3-18-11(6)20(14)12-9(24)8(23)5(30-12)2-29-33(28)31-32(26)27/h3,5,8-9,12,23-24H,1-2H2,(H2-,16,17,18,26,27)/q+1/p+1/t5-,8-,9-,12-/m1/s1
InChI Key:
DETAOAPJCZNXAP-JJNLEZRASA-O
SMILES:
BrCC(=O)C(=O)C(=O)Sc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)OP(=O)O)ncnc2N
Properties
Complexity:
861
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
600.907g/mol
Formal Charge:
2
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
602.202g/mol
Monoisotopic Mass:
600.907g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
269A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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