Geometry & MOs

Info

ID:	36435
PubChem CID:	8006870
Reduced:	N3O7H18C19 (1)
Stoich.:	A3B7C18D19 (1)
Weight, g/mol:	321.216475
ΔH_f, kcal/mol:	-155.83
Dipole, Da:	11.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016369
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-7-methyl-8-[(3-methylbutylamino)methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=CC=C1)NC(=O)C[C@@H](C(=O)[O-])NC2=C(C=CC(=C2)[N+](=O)[O-])OC

DOS

IR

Vibrations