Geometry & MOs

Info

ID:	193819
PubChem CID:	78442922
Reduced:	ON2C16H17 (1)
Stoich.:	AB2C16D17 (1)
Weight, g/mol:	325.097051
ΔH_f, kcal/mol:	0.8
Dipole, Da:	1.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.315653
Charge, e:	-1

Chem-info

IUPAC name:

3-[[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC(CO)NC1=C2C=CC=CC2=[NH+]C3=CC=CC=C31

DOS

IR

Vibrations