Geometry & MOs

Info

ID:	169713
PubChem CID:	75140934
Reduced:	O2N3H29C31 (1)
Stoich.:	A2B3C29D31 (1)
Weight, g/mol:	422.175419
ΔH_f, kcal/mol:	24.68
Dipole, Da:	3.11
IP(EA), eV:	-9.25(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(cyclopropylmethyl)-3-(4-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(C2=CC=C(C=C2)CC(=O)NCCC3=CC=CC=N3)C(=O)C=CC4=CC=CC=C4

DOS

IR

Vibrations