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137766-81-5 | 1H-Purine-2,6-dione, 3,7-dihydro-8-[(1R)-1-phenylpropyl]-1,3-dipropyl-
CAS No: 137766-81-5 Catalog No: AG0013TB MDL No:
Product Description
Catalog Number:
AG0013TB
Chemical Name:
1H-Purine-2,6-dione, 3,7-dihydro-8-[(1R)-1-phenylpropyl]-1,3-dipropyl-
CAS Number:
137766-81-5
Molecular Formula:
C20H26N4O2
Molecular Weight:
354.4460
IUPAC Name:
8-[(1R)-1-phenylpropyl]-1,3-dipropyl-7H-purine-2,6-dione
InChI:
InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)/t15-/m1/s1
InChI Key:
ZFUJDWYGRZXMJC-OAHLLOKOSA-N
SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)[C@@H](c1ccccc1)CC
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
354.206g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
354.454g/mol
Monoisotopic Mass:
354.206g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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