Geometry & MOs

Info

ID:	185567
PubChem CID:	77314556
Reduced:	SN4O4H24C26 (1)
Stoich.:	AB4C4D24E26 (1)
Weight, g/mol:	488.15354
ΔH_f, kcal/mol:	-40.35
Dipole, Da:	7.19
IP(EA), eV:	-8.72(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-bromo-4-hydroxyphenyl)methyl]-2-(cyclopentylamino)-5-ethyl-7,8,9,10a-tetrahydro-3aH-pyrimido[2,1-b]purin-4-one

Drug info:

PubChemData

Smile

CCSC1=NC2=C(C=CC(=C2N1C3=CC=C(C=C3)C4=CC=CC=C4C5NC(=O)ON5)C(=O)OC)C

DOS

IR

Vibrations