Geometry & MOs

Info

ID:	217786
PubChem CID:	85088384
Reduced:	NO6C22H25 (1)
Stoich.:	AB6C22D25 (1)
Weight, g/mol:	399.190654
ΔH_f, kcal/mol:	-227.46
Dipole, Da:	5.95
IP(EA), eV:	-9.13(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3,6-dihydropurin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

Drug info:

PubChemData

Smile

COC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)NCCC(=O)O)C(=O)O

DOS

IR

Vibrations