Geometry & MOs

Info

ID:	193132
PubChem CID:	78349406
Reduced:	BrSN3O4H26C27 (1)
Stoich.:	ABC3D4E26F27 (1)
Weight, g/mol:	395.136032
ΔH_f, kcal/mol:	-64.78
Dipole, Da:	4.81
IP(EA), eV:	-8.76(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-chlorophenyl)methyl]-8-(2,3-dihydroxypropylamino)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

COC1=C(C=C2C(NCCC2=C1)C3C(N(C(=S)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)Br)O)OC

DOS

IR

Vibrations