Geometry & MOs

Info

ID:	192092
PubChem CID:	78227274
Reduced:	SO3N4C18H18 (1)
Stoich.:	AB3C4D18E18 (1)
Weight, g/mol:	399.147744
ΔH_f, kcal/mol:	13.36
Dipole, Da:	13.82
IP(EA), eV:	-7.24(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3[NH2+]2)[O-]

DOS

IR

Vibrations