Geometry & MOs

Info

ID:

161491

PubChem CID:

57391799

Reduced:

SCl2N2O6H24C25 (1)

Stoich.:

AB2C2D6E24F25 (1)

Weight, g/mol:

472.233522

ΔHf, kcal/mol:

-206.57

Dipole, Da:

4.7

IP(EA), eV:

 -9.17(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyanopyridin-2-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)Cl)NS(=O)(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations