Geometry & MOs

Info

ID:

171671

PubChem CID:

75412557

Reduced:

O22C33H40 (1)

Stoich.:

A22B33C40 (1)

Weight, g/mol:

490.182081

ΔHf, kcal/mol:

-897.31

Dipole, Da:

5.48

IP(EA), eV:

 -9.19(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonothioylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O

DOS

IR

Vibrations