Geometry & MOs

Info

ID:	46629
PubChem CID:	10525753
Reduced:	O3C27H40 (1)
Stoich.:	A3B27C40 (1)
Weight, g/mol:	412.166604
ΔH_f, kcal/mol:	-107.56
Dipole, Da:	8.05
IP(EA), eV:	-8.9(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dimethylphenyl)methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CC[C@]1(CCC[C@]2(C1CC[C@@]3([C@@H]2CC(=O)[C@]4([C@H]3CCC5=C4C(=O)O[C@H]5C)C)C)C)C

DOS

IR

Vibrations