Geometry & MOs

Info

ID:

186032

PubChem CID:

77382507

Reduced:

O3N8H37C42 (1)

Stoich.:

A3B8C37D42 (1)

Weight, g/mol:

501.258734

ΔHf, kcal/mol:

138.95

Dipole, Da:

8.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.826691

Charge, e:

 0

Chem-info

IUPAC name:

diethyl 2-[[4-[2-(2-amino-2-methyl-4-oxo-3,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

CCOC1=[N+](C2C(=N1)N(C(=O)N(C2=O)C)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations