Geometry & MOs

Info

ID:

308296

PubChem CID:

125326013

Reduced:

NO14C42H49 (1)

Stoich.:

AB14C42D49 (1)

Weight, g/mol:

361.124883

ΔHf, kcal/mol:

-542.91

Dipole, Da:

6.53

IP(EA), eV:

 -9.06(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-3-methyl-2-[(4-methylphenyl)methylsulfanyl]-7-phenyl-2H-pyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1[C@@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]3[C@H](CO[C@H](O3)CC4=CC=CC=C4)O[C@@H]([C@@H]2OCC5=CC=CC=C5)OCC6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations