Geometry & MOs

Info

ID:

170482

PubChem CID:

75239793

Reduced:

SN3O3C21H26 (1)

Stoich.:

AB3C3D21E26 (1)

Weight, g/mol:

863.099954

ΔHf, kcal/mol:

-80.44

Dipole, Da:

5.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.049798

Charge, e:

 -4

Chem-info

IUPAC name:

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-(3-methoxy-3-oxopropanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Drug info:

PubChemData

Smile

CCCCN(C)C(=O)C[N+]1=C2C=CC=CC2C(=O)N(C1=O)CCC3=CC=CS3

DOS

IR

Vibrations