Geometry & MOs

Info

ID:	179239
PubChem CID:	76455329
Reduced:	BrO2N3C25H34 (1)
Stoich.:	AB2C3D25E34 (1)
Weight, g/mol:	428.242356
ΔH_f, kcal/mol:	-77.3
Dipole, Da:	3.11
IP(EA), eV:	-8.02(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7-benzyl-8-cyclopentyl-2,6-dioxo-9-propyl-5,8-dihydro-4H-purin-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CN1CC(CC2C1CC3=C(N(C4=CC=CC2=C34)C)Br)CCOC(=O)C5CCCCCN5

DOS

IR

Vibrations