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80296-66-8 | 1H-Purine-2,6-dione,3,7-dihydro-7-[2-[(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)-
CAS No: 80296-66-8 Catalog No: AG005BRD MDL No:
Product Description
Catalog Number:
AG005BRD
Chemical Name:
1H-Purine-2,6-dione,3,7-dihydro-7-[2-[(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)-
CAS Number:
80296-66-8
Molecular Formula:
C18H23N5O3
Molecular Weight:
357.4069
IUPAC Name:
8-benzyl-7-[2-(2-hydroxyethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C18H23N5O3/c1-21-16-15(17(25)22(2)18(21)26)23(10-8-19-9-11-24)14(20-16)12-13-6-4-3-5-7-13/h3-7,19,24H,8-12H2,1-2H3
InChI Key:
BZBIGFTZTTYEMF-UHFFFAOYSA-N
SMILES:
OCCNCCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
357.18g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
357.414g/mol
Monoisotopic Mass:
357.18g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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