Geometry & MOs

Info

ID:	338570
PubChem CID:	127259581
Reduced:	N5O6C12H14 (1)
Stoich.:	A5B6C12D14 (1)
Weight, g/mol:	325.102233
ΔH_f, kcal/mol:	-145.34
Dipole, Da:	2.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779901
Charge, e:	0

Chem-info

IUPAC name:

2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]acetic acid

Drug info:

PubChemData

Smile

C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CC(=O)[O-])N

DOS

IR

Vibrations