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161559-34-8 | 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[3-(methylphenylamino)propyl]-
CAS No: 161559-34-8 Catalog No: AG001VOC MDL No:
Product Description
Catalog Number:
AG001VOC
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[3-(methylphenylamino)propyl]-
CAS Number:
161559-34-8
Molecular Formula:
C17H21N5O2
Molecular Weight:
327.3809
IUPAC Name:
1,3-dimethyl-7-[3-(N-methylanilino)propyl]purine-2,6-dione
InChI:
InChI=1S/C17H21N5O2/c1-19(13-8-5-4-6-9-13)10-7-11-22-12-18-15-14(22)16(23)21(3)17(24)20(15)2/h4-6,8-9,12H,7,10-11H2,1-3H3
InChI Key:
KKHFRAFPESRGGD-UHFFFAOYSA-N
SMILES:
CN(c1ccccc1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.17g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.388g/mol
Monoisotopic Mass:
327.17g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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