Geometry & MOs

Info

ID:	223487
PubChem CID:	85335113
Reduced:	NO6C21H21 (1)
Stoich.:	AB6C21D21 (1)
Weight, g/mol:	387.263425
ΔH_f, kcal/mol:	-159.74
Dipole, Da:	4.02
IP(EA), eV:	-9.05(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methoxypentyl)-2,3,4,5-tetrahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

COC(=O)C1(CC1C(=O)NO)C2=CC(=C(C=C2)O)C3CCOC4=CC=CC=C34

DOS

IR

Vibrations