Geometry & MOs

Info

ID:	141953
PubChem CID:	52956609
Reduced:	SN4O4C24H35 (1)
Stoich.:	AB4C4D24E35 (1)
Weight, g/mol:	386.145101
ΔH_f, kcal/mol:	-151.24
Dipole, Da:	5.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818743
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4S,5R)-2-[(8E)-6-amino-8-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-4H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

CCCCCCCCCSC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC(COC3=CC=CC=C3)O

DOS

IR

Vibrations