Geometry & MOs

Info

ID:	166380
PubChem CID:	74679985
Reduced:	S2N4O4C24H25 (1)
Stoich.:	A2B4C4D24E25 (1)
Weight, g/mol:	375.190654
ΔH_f, kcal/mol:	-45.9
Dipole, Da:	7.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090971
Charge, e:	0

Chem-info

IUPAC name:

8-(dimethylamino)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CC4=CC=C(C=C4)OC)NCCCO

DOS

IR

Vibrations