Geometry & MOs

Info

ID:	338576
PubChem CID:	127259587
Reduced:	I2N5O5C19H21 (1)
Stoich.:	A2B5C5D19E21 (1)
Weight, g/mol:	401.169919
ΔH_f, kcal/mol:	-111.29
Dipole, Da:	2.96
IP(EA), eV:	-9.06(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]purin-9-yl]oxolane-3,4-diol

Drug info:

PubChemData

Smile

C[C@H](CC1=CC(=C(C(=C1)I)O)I)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

DOS

IR

Vibrations