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100565-89-7 | Acetic acid, [[2-methyl-3-(9-octadecenyloxy)-2H-pyrazolo[4,3-d]pyrimidin-7-yl]thio]-, ethyl ester (9CI)
CAS No: 100565-89-7 Catalog No: AG0002CH MDL No:
Product Description
Catalog Number:
AG0002CH
Chemical Name:
Acetic acid, [[2-methyl-3-(9-octadecenyloxy)-2H-pyrazolo[4,3-d]pyrimidin-7-yl]thio]-, ethyl ester (9CI)
CAS Number:
100565-89-7
Molecular Formula:
C28H46N4O3S
Molecular Weight:
518.7548
IUPAC Name:
ethyl 2-(2-methyl-3-octadec-9-enoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylacetate
InChI:
InChI=1S/C28H46N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-28-26-25(31-32(28)3)27(30-23-29-26)36-22-24(33)34-5-2/h12-13,23H,4-11,14-22H2,1-3H3
InChI Key:
YREPRZUMZASVSP-UHFFFAOYSA-N
SMILES:
CCCCCCCCC=CCCCCCCCCOc1n(C)nc2c1ncnc2SCC(=O)OCC
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.329g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
518.761g/mol
Monoisotopic Mass:
518.329g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
9.3
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