Geometry & MOs

Info

ID:	426305
PubChem CID:	135143302
Reduced:	NH29C38 (1)
Stoich.:	AB29C38 (1)
Weight, g/mol:	442.207701
ΔH_f, kcal/mol:	162.31
Dipole, Da:	2.65
IP(EA), eV:	-8.04(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino]-2-hydroxyethyl]-1,3-dimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

C1CC=C(C=C1)N2C3=C(C=C(C=C3)C4=C5C=CC=CC5C(C6=CC=CC=C64)C7=CC=CC=C7)C8=CC=CC=C82

DOS

IR

Vibrations