Geometry & MOs

Info

ID:	166958
PubChem CID:	74758354
Reduced:	O2N6C25H31 (1)
Stoich.:	A2B6C25D31 (1)
Weight, g/mol:	387.22704
ΔH_f, kcal/mol:	34.52
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.078930
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN2C3C(N=C2N1CCC[NH+](C)C)N(C(=O)N(C3=O)CC4=CC=CC5=CC=CC=C54)C

DOS

IR

Vibrations