AC1MYEME

8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione

Also Known As: Oprea1_630297|UPCMLD0ENAT5832983:001|NCGC00081030-02|AB00434140-04|AB00434140-10|8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethylpurine-2,6-dione|8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|8-(azepan-1-yl)-7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione|8-(azepan-1-yl)-7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione|8-azaperhydroepinyl-7-(2-benzoxazol-2-ylthioethyl)-1,3-dimethyl-1,3,7-trihydro purine-2,6-dione

Molecular Formula	C22H26N6O3S
Molecular Weight	454.1787 g/mol
LogP	2.7476
Topological Polar Surface Area	91.09 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	5
Exact Mass	454.1787
Monoisotopic Mass	454.1787
Heavy Atoms	32
Complexity	1357.6799

Chemical Identifiers

CAS Number	501352-39-2
SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5O4