Geometry & MOs

Info

ID:	85035
PubChem CID:	49871422
Reduced:	O5C18H28 (2)
Stoich.:	A5B18C28 (2)
Weight, g/mol:	304.189926
ΔH_f, kcal/mol:	-514.4
Dipole, Da:	4.33
IP(EA), eV:	-9.77(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,7-trimethyl-8-[(E)-oct-1-enyl]purine-2,6-dione

Drug info:

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C(=O)O

DOS

IR

Vibrations