Geometry & MOs

Info

ID:

47535

PubChem CID:

10533933

Reduced:

N4S4O8C49H68 (1)

Stoich.:

A4B4C8D49E68 (1)

Weight, g/mol:

970.345514

ΔHf, kcal/mol:

-352.86

Dipole, Da:

4.64

IP(EA), eV:

 -9.06(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[[(2R,3aR,4R,6R,6aR)-4-[1-benzyl-2-[(E)-(dibenzylamino)methylideneamino]-6-oxopurin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenylmethoxyphosphoryl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCC(CC2)N(CCCN(C3CCN(CC3)S(=O)(=O)C4=C(C=C(C=C4C)C)C)S(=O)(=O)C5=C(C=C(C=C5C)C)C)S(=O)(=O)C6=C(C=C(C=C6C)C)C)C

DOS

IR

Vibrations