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955369-56-9 | 2-Allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one
CAS No: 955369-56-9 Catalog No: AG00IJ6R MDL No:MFCD19443207
Product Description
Catalog Number:
AG00IJ6R
Chemical Name:
2-Allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one
CAS Number:
955369-56-9
Molecular Formula:
C17H19N5O2S
Molecular Weight:
357.4301
MDL Number:
MFCD19443207
IUPAC Name:
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
InChI:
InChI=1S/C17H19N5O2S/c1-5-9-21-15(23)11-10-18-16(25-4)20-14(11)22(21)13-8-6-7-12(19-13)17(2,3)24/h5-8,10,24H,1,9H2,2-4H3
InChI Key:
CTAHQYLRFXBFKB-UHFFFAOYSA-N
SMILES:
C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)SC
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
357.126g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
357.432g/mol
Monoisotopic Mass:
357.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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