Geometry & MOs

Info

ID:	165282
PubChem CID:	74526101
Reduced:	SO3N5C17H21 (1)
Stoich.:	AB3C5D17E21 (1)
Weight, g/mol:	374.141262
ΔH_f, kcal/mol:	-82.99
Dipole, Da:	3.49
IP(EA), eV:	-9.16(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)C3C(N=C(N3C)SCC(=O)N)N(C2=O)C

DOS

IR

Vibrations