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77868-52-1 | 7H-Purinium, 6-(benzoylamino)-7-methyl-9-(phenylmethyl)-, iodide
CAS No: 77868-52-1 Catalog No: AG005EQX MDL No:
Product Description
Catalog Number:
AG005EQX
Chemical Name:
7H-Purinium, 6-(benzoylamino)-7-methyl-9-(phenylmethyl)-, iodide
CAS Number:
77868-52-1
Molecular Formula:
C20H20IN5O
Molecular Weight:
473.3102
IUPAC Name:
N-(9-benzyl-7-methyl-8H-purin-3-ium-6-yl)benzamide;iodide
InChI:
InChI=1S/C20H19N5O.HI/c1-24-14-25(12-15-8-4-2-5-9-15)19-17(24)18(21-13-22-19)23-20(26)16-10-6-3-7-11-16;/h2-11,13H,12,14H2,1H3,(H,21,22,23,26);1H
InChI Key:
ARNBQHVSMUYKJF-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Nc1[nH+]cnc2c1N(C)CN2Cc1ccccc1.[I-]
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
473.071g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
473.318g/mol
Monoisotopic Mass:
473.071g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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