Geometry & MOs

Info

ID:	308369
PubChem CID:	125326616
Reduced:	O5N6C17H20 (1)
Stoich.:	A5B6C17D20 (1)
Weight, g/mol:	388.149518
ΔH_f, kcal/mol:	-96.96
Dipole, Da:	6.02
IP(EA), eV:	-9.87(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8S)-2-amino-8-(benzylamino)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN[C@H]2N=C3C(=NC(=NC3=O)N)N2[C@H]4[C@H]([C@H]([C@H](O4)CO)O)O

DOS

IR

Vibrations