Geometry & MOs

Info

ID:

127129

PubChem CID:

50991939

Reduced:

O5H12C15 (5)

Stoich.:

A5B12C15 (5)

Weight, g/mol:

481.212533

ΔHf, kcal/mol:

-726.19

Dipole, Da:

5.59

IP(EA), eV:

 -8.85(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O1)O)OCC5=CC=CC=C5)O)O)OCC6=CC=CC=C6)O)OC(=O)C7=CC(=C(C(=C7)O)OCC8=CC=CC=C8)O)OC(=O)C9=CC(=C(C(=C9)O)OCC1=CC=CC=C1)O)OC1=CC(=C(C(=C1)O)OCC1=CC=CC=C1)O

DOS

IR

Vibrations