Geometry & MOs

Info

ID:	339554
PubChem CID:	127261544
Reduced:	SO4N5C15H23 (1)
Stoich.:	AB4C5D15E23 (1)
Weight, g/mol:	627.160142
ΔH_f, kcal/mol:	-132.41
Dipole, Da:	2.26
IP(EA), eV:	-8.82(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzoyl-3-(3-carboxyphenyl)-4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3H-purin-2-yl]amino]benzoic acid

Drug info:

PubChemData

Smile

CCCCCSC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

DOS

IR

Vibrations