Geometry & MOs

Info

ID:	445760
PubChem CID:	135269360
Reduced:	BrN4O5C16H25 (1)
Stoich.:	AB4C5D16E25 (1)
Weight, g/mol:	450.226705
ΔH_f, kcal/mol:	-211.55
Dipole, Da:	3.42
IP(EA), eV:	-9.8(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-benzyl-1-(4-hydroxybutyl)-8-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]oxy-3-methyl-2-methylidenepurin-6-one

Drug info:

PubChemData

Smile

CC12C(N=C(N1)Br)N(C(=O)N(C2=O)CCOCCOC3CCCCO3)C

DOS

IR

Vibrations