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100634-21-7 | Adenosine 5'-(trihydrogen diphosphate), 8-azido-, P'-α-D-glucopyranosyl ester, labeled with carbon-14 (9CI)
CAS No: 100634-21-7 Catalog No: AG0002JO MDL No:
Product Description
Catalog Number:
AG0002JO
Chemical Name:
Adenosine 5'-(trihydrogen diphosphate), 8-azido-, P'-α-D-glucopyranosyl ester, labeled with carbon-14 (9CI)
CAS Number:
100634-21-7
Molecular Formula:
C16H26N8O14P2
Molecular Weight:
616.3704
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
InChI:
InChI=1S/C10H11N8O8P2.C6H12O6/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-6(20)5(19)3(25-9)1-24-28(23)26-27(21)22;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,19-20H,1H2,(H2-,11,13,14,21,22);1,3-6,8-12H,2H2/q+1;/p+1/t3-,5-,6-,9-;3-,4+,5+,6+/m10/s1
InChI Key:
YWKMQIUELPYJHB-PDWMYQIASA-O
SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O.[N-]=[N+]=Nc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)OP(=O)O)ncnc2N
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
614.089g/mol
Formal Charge:
2
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
614.358g/mol
Monoisotopic Mass:
614.089g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
325A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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