Geometry & MOs

Info

ID:	185568
PubChem CID:	77314618
Reduced:	BrO2N6C22H29 (1)
Stoich.:	AB2C6D22E29 (1)
Weight, g/mol:	488.15354
ΔH_f, kcal/mol:	-29.71
Dipole, Da:	2.76
IP(EA), eV:	-9.03(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-bromo-4-hydroxyphenyl)methyl]-2-(cyclopentylamino)-5-ethyl-8-methyl-3a,7,8,9a-tetrahydroimidazo[2,1-b]purin-4-one

Drug info:

PubChemData

Smile

CCN1C(=O)C2C(N=C(N2CC3=CC(=C(C=C3)O)Br)NC4CCCC4)N5C1=NCCC5

DOS

IR

Vibrations