Geometry & MOs

Info

ID:	192002
PubChem CID:	78212889
Reduced:	ClO2N6C18H24 (1)
Stoich.:	AB2C6D18E24 (1)
Weight, g/mol:	410.081554
ΔH_f, kcal/mol:	-22.47
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.824416
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC3=CC=C(C=C3)Cl)NCCN(C)C

DOS

IR

Vibrations