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102185-47-7 | Adenosine 5'-(trihydrogen diphosphate), N-bromo-, disodium salt (9CI)
CAS No: 102185-47-7 Catalog No: AG0006U3 MDL No:
Product Description
Catalog Number:
AG0006U3
Chemical Name:
Adenosine 5'-(trihydrogen diphosphate), N-bromo-, disodium salt (9CI)
CAS Number:
102185-47-7
Molecular Formula:
C10H11BrN5Na3O10P2
Molecular Weight:
572.0427
IUPAC Name:
trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
InChI:
InChI=1S/C10H14BrN5O10P2.3Na/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21;;;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);;;/q;3*+1/p-3/t3-,5-,6-,9-;;;/m1.../s1
InChI Key:
NLTWQVLQEYIQEW-CYCLDIHTSA-K
SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)([O-])[O-])[O-])O[C@H]([C@@H]1O)n1c(Br)nc2c1ncnc2N.[Na+].[Na+].[Na+]
Properties
Complexity:
653
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
570.886g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
572.044g/mol
Monoisotopic Mass:
570.886g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
241A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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