Geometry & MOs

Info

ID:	178279
PubChem CID:	76307727
Reduced:	O6N8C21H25 (1)
Stoich.:	A6B8C21D25 (1)
Weight, g/mol:	483.197865
ΔH_f, kcal/mol:	-136.6
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754784
Charge, e:	0

Chem-info

IUPAC name:

(3-butyl-7-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl 2-[[2-(tetrazol-1-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=CC=CC=C2NC(=O)CN3C=NN=N3)N

DOS

IR

Vibrations