Geometry & MOs

Info

ID:	169593
PubChem CID:	75123159
Reduced:	SN3O5C20H26 (1)
Stoich.:	AB3C5D20E26 (1)
Weight, g/mol:	446.198777
ΔH_f, kcal/mol:	-186.45
Dipole, Da:	3.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755176
Charge, e:	0

Chem-info

IUPAC name:

(3-butyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)methyl 2-(2-methylphenyl)sulfanylacetate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1SCC(=O)OCC(=O)C2C(=[N+](C(=O)N(C2=O)C)CC(C)C)N

DOS

IR

Vibrations