Geometry & MOs

Info

ID:	28588
PubChem CID:	828474
Reduced:	NOH8C11 (2)
Stoich.:	ABC8D11 (2)
Weight, g/mol:	252.12224
ΔH_f, kcal/mol:	26.06
Dipole, Da:	2.0
IP(EA), eV:	-8.89(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(2R)-butan-2-yl]-1,3-dimethyl-9H-purine-2,6,8-trione

Drug info:

PubChemData

Smile

CC(=O)NC1=C([C@@H](C2=C(O1)C=CC3=CC=CC=C32)C4=CC=CC=C4)C#N

DOS

IR

Vibrations