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24932-78-3 | 1H-Purine, 6-[4-(2-methoxyphenyl)-1-piperazinyl]-, dimethanesulfonate (9CI)
CAS No: 24932-78-3 Catalog No: AG002PX1 MDL No:
Product Description
Catalog Number:
AG002PX1
Chemical Name:
1H-Purine, 6-[4-(2-methoxyphenyl)-1-piperazinyl]-, dimethanesulfonate (9CI)
CAS Number:
24932-78-3
Molecular Formula:
C18H26N6O7S2
Molecular Weight:
502.5650
IUPAC Name:
methanesulfonic acid;6-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine
InChI:
InChI=1S/C16H18N6O.2CH4O3S/c1-23-13-5-3-2-4-12(13)21-6-8-22(9-7-21)16-14-15(18-10-17-14)19-11-20-16;2*1-5(2,3)4/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,20);2*1H3,(H,2,3,4)
InChI Key:
WAVOFQCBZGBMFX-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.CS(=O)(=O)O.COc1ccccc1N1CCN(CC1)c1[nH]cnc2c1ncn2
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.13g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
502.561g/mol
Monoisotopic Mass:
502.13g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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