Geometry & MOs

Info

ID:

446110

PubChem CID:

135272434

Reduced:

N4O17C51H60 (1)

Stoich.:

A4B17C51D60 (1)

Weight, g/mol:

389.160023

ΔHf, kcal/mol:

-680.63

Dipole, Da:

5.0

IP(EA), eV:

 -9.64(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-1-(5-methyl-1H-indazol-4-yl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one

Drug info:

PubChemData

Smile

CC1C[C@H]2C(C3C(C(O2)OC4C[C@H]([C@]5(COCC(=O)N5)CO4)OC(=O)C6=CC=CC=C6)N(C(=O)O3)C)OC1OC7[C@@H](C(C(CC7NC(=O)OCC8=CC=CC=C8)NC(=O)OCC9=CC=CC=C9)C)OC(=O)C

DOS

IR

Vibrations