Geometry & MOs

Info

ID:	135473
PubChem CID:	51877478
Reduced:	ClSO2N3C21H26 (1)
Stoich.:	ABC2D3E21F26 (1)
Weight, g/mol:	447.230411
ΔH_f, kcal/mol:	-67.95
Dipole, Da:	5.28
IP(EA), eV:	-9.05(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](CN(C1)C(=O)[C@@H](C)SC2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC=C)C

DOS

IR

Vibrations