Geometry & MOs

Info

ID:	192023
PubChem CID:	78214810
Reduced:	O4N5C17H20 (1)
Stoich.:	A4B5C17D20 (1)
Weight, g/mol:	307.083602
ΔH_f, kcal/mol:	-67.44
Dipole, Da:	5.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755931
Charge, e:	0

Chem-info

IUPAC name:

8-amino-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)C[N+]2=C3C(C(=O)N(C(=O)N3C)C)N=C2

DOS

IR

Vibrations