Geometry & MOs

Info

ID:	42000
PubChem CID:	8148089
Reduced:	SN3O3C23H32 (1)
Stoich.:	AB3C3D23E32 (1)
Weight, g/mol:	429.208613
ΔH_f, kcal/mol:	-81.36
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827031
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+](C)CC3=C(C=C(C=C3)OC)OC)C

DOS

IR

Vibrations