Geometry & MOs

Info

ID:	194053
PubChem CID:	78472757
Reduced:	N3O3C23H30 (1)
Stoich.:	A3B3C23D30 (1)
Weight, g/mol:	361.097051
ΔH_f, kcal/mol:	-29.9
Dipole, Da:	7.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.029557
Charge, e:	-1

Chem-info

IUPAC name:

2-[[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=NNC(=O)C[NH+]2CCCCC2)OCC3=CC=CC=C3

DOS

IR

Vibrations