Geometry & MOs

Info

ID:	185794
PubChem CID:	77348788
Reduced:	SN3O7C34H52 (1)
Stoich.:	AB3C7D34E52 (1)
Weight, g/mol:	500.238333
ΔH_f, kcal/mol:	-308.27
Dipole, Da:	9.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.371082
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC(CC(=O)N)OC(=O)C(CCCC(=O)O)N(C1=CC=CC2=C1C=CC=C2N(C)C)S(=O)[O-]

DOS

IR

Vibrations