Geometry & MOs

Info

ID:	192724
PubChem CID:	78304475
Reduced:	ON3C16H22 (2)
Stoich.:	AB3C16D22 (2)
Weight, g/mol:	375.149087
ΔH_f, kcal/mol:	-10.35
Dipole, Da:	10.0
IP(EA), eV:	-8.74(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(C3CC4CCCC(C4NC3=O)C)C5=NN=NN5C(C)(C)C

DOS

IR

Vibrations