Geometry & MOs

Info

ID:

322990

PubChem CID:

126671684

Reduced:

ClS2O7N10C51H57 (1)

Stoich.:

AB2C7D10E51F57 (1)

Weight, g/mol:

574.257354

ΔHf, kcal/mol:

-146.07

Dipole, Da:

13.49

IP(EA), eV:

 -8.94(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOC4=NC=C(C=C4)OCC(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations