Geometry & MOs

Info

ID:	338580
PubChem CID:	127259591
Reduced:	N5O6C20H29 (1)
Stoich.:	A5B6C20D29 (1)
Weight, g/mol:	437.100519
ΔH_f, kcal/mol:	-229.46
Dipole, Da:	4.8
IP(EA), eV:	-9.35(-0.96)
Spin(S_z, S²):	None, None
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]-4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

C1CCC(C1)C(CCCC(=O)O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

DOS

IR

Vibrations