Geometry & MOs

Info

ID:	166900
PubChem CID:	74751498
Reduced:	O4N6C21H29 (1)
Stoich.:	A4B6C21D29 (1)
Weight, g/mol:	428.217203
ΔH_f, kcal/mol:	-87.3
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756068
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

Drug info:

PubChemData

Smile

CN1C2C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)OC)CCC4=CC=CC=C4

DOS

IR

Vibrations