Geometry & MOs

Info

ID:	127474
PubChem CID:	51003412
Reduced:	N6O6C11H14 (1)
Stoich.:	A6B6C11D14 (1)
Weight, g/mol:	390.228043
ΔH_f, kcal/mol:	-218.3
Dipole, Da:	3.22
IP(EA), eV:	-9.96(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-hexyltriazol-1-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=NC(=NC(=O)C3=C(NC2=O)N)N)O)O)O

DOS

IR

Vibrations