Geometry & MOs

Info

ID:

169436

PubChem CID:

75104347

Reduced:

O4N5H19C20 (1)

Stoich.:

A4B5C19D20 (1)

Weight, g/mol:

933.309142

ΔHf, kcal/mol:

-70.79

Dipole, Da:

5.65

IP(EA), eV:

 -8.4(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[5-[4-amino-5-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C3C(NC4=C2C5=C(C=C4)NN=C5)NC(=O)NC3=O)OC

DOS

IR

Vibrations