Geometry & MOs

Info

ID:	194160
PubChem CID:	78492004
Reduced:	SN3O3C22H32 (1)
Stoich.:	AB3C3D22E32 (1)
Weight, g/mol:	372.179755
ΔH_f, kcal/mol:	-75.46
Dipole, Da:	3.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.148265
Charge, e:	0

Chem-info

IUPAC name:

(3-butyl-7-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl 4-methylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)NCC(C2=CC=C(C=C2)N(C)C)[NH+]3CCCC3)OC

DOS

IR

Vibrations