Geometry & MOs

Info

ID:

441511

PubChem CID:

135235546

Reduced:

O6N7C43H43 (1)

Stoich.:

A6B7C43D43 (1)

Weight, g/mol:

418.175339

ΔHf, kcal/mol:

-53.69

Dipole, Da:

0.92

IP(EA), eV:

 -8.93(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(1-hydroxy-2-methylpropyl)amino]-7H-purin-6-yl] N,N-diphenylcarbamate

Drug info:

PubChemData

Smile

C[C@@H]1[C@]2([C@H]([C@@H](N1)[C@@H](O2)N3C=NC4=C3N=C(N=C4OC(=O)N(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)C(C)C)OCC7=CC=CC=C7)COCC8=CC=CC=C8

DOS

IR

Vibrations