Geometry & MOs

Info

ID:	189239
PubChem CID:	77831382
Reduced:	Cl2N3O3C23H25 (1)
Stoich.:	A2B3C3D23E25 (1)
Weight, g/mol:	578.300539
ΔH_f, kcal/mol:	-87.34
Dipole, Da:	1.82
IP(EA), eV:	-8.74(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-amino-3-[5-(tritylamino)pentyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-(hydroxymethyl)oxolan-3-ol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2C(=O)NC(CCCCN)C(=O)O.C1=CC(=C(C=C1N)Cl)Cl

DOS

IR

Vibrations