Geometry & MOs

Info

ID:	186033
PubChem CID:	77382508
Reduced:	N5O6C25H35 (1)
Stoich.:	A5B6C25D35 (1)
Weight, g/mol:	629.22128
ΔH_f, kcal/mol:	-261.28
Dipole, Da:	4.56
IP(EA), eV:	-8.84(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(2-amino-7-benzyl-6-bromo-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]anilino]pentanedioic acid;butane

Drug info:

PubChemData

Smile

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2CNC3=C2C(=O)NC(N3)(C)N

DOS

IR

Vibrations