Geometry & MOs

Info

ID:	192988
PubChem CID:	78332727
Reduced:	ClN2O5H23C24 (1)
Stoich.:	AB2C5D23E24 (1)
Weight, g/mol:	373.21139
ΔH_f, kcal/mol:	-122.59
Dipole, Da:	1.4
IP(EA), eV:	-8.39(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-hydroxypropyl)-1-methyl-9-(4-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C3=C(C(=O)N2C4=CC=CC=N4)OC5CCC(CC5C3=O)Cl)OC

DOS

IR

Vibrations