Geometry & MOs

Info

ID:	443524
PubChem CID:	135259251
Reduced:	SO3N7C21H21 (1)
Stoich.:	AB3C7D21E21 (1)
Weight, g/mol:	307.118158
ΔH_f, kcal/mol:	-12.09
Dipole, Da:	4.58
IP(EA), eV:	-8.72(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,7-dimethyl-9-(7H-purin-6-ylamino)-4,10-diazatricyclo[4.3.1.03,10]deca-1,6,8-trien-5-one

Drug info:

PubChemData

Smile

CC1=C2C(NC(N2C(=O)C(=C1)NC3=C4C=C(SC4=NC=N3)C(=O)N5CC(C5)C#N)(C)C)O

DOS

IR

Vibrations