Geometry & MOs

Info

ID:	307158
PubChem CID:	125275524
Reduced:	SN3O3H17C19 (1)
Stoich.:	AB3C3D17E19 (1)
Weight, g/mol:	472.233522
ΔH_f, kcal/mol:	-43.52
Dipole, Da:	5.85
IP(EA), eV:	-9.09(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-but-2-ynyl-3-methyl-8-[(3R)-3-[(4-methylquinazolin-2-yl)methylamino]piperidin-1-yl]purine-2,6-dione

Drug info:

PubChemData

Smile

C1CN(CC2=CC=CC=C21)C(=O)[C@@H]3C=NC(=O)N(C3=O)CC4=CC=CS4

DOS

IR

Vibrations