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100565-78-4 | Acetic acid, [[3-(hexadecyloxy)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]thio]-, ethyl ester (9CI)
CAS No: 100565-78-4 Catalog No: AG0002CJ MDL No:
Product Description
Catalog Number:
AG0002CJ
Chemical Name:
Acetic acid, [[3-(hexadecyloxy)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]thio]-, ethyl ester (9CI)
CAS Number:
100565-78-4
Molecular Formula:
C26H44N4O3S
Molecular Weight:
492.7176
IUPAC Name:
ethyl 2-(3-hexadecoxy-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)sulfanylacetate
InChI:
InChI=1S/C26H44N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26-24-23(29-30(26)3)25(28-21-27-24)34-20-22(31)32-5-2/h21H,4-20H2,1-3H3
InChI Key:
QZEXOWVWDVPNGK-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCOc1n(C)nc2c1ncnc2SCC(=O)OCC
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
492.313g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
492.723g/mol
Monoisotopic Mass:
492.313g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.1
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