Geometry & MOs

Info

ID:

189861

PubChem CID:

77916165

Reduced:

SP3N7O18C41H62 (1)

Stoich.:

AB3C7D18E41F62 (1)

Weight, g/mol:

1069.33979

ΔHf, kcal/mol:

-715.59

Dipole, Da:

3.04

IP(EA), eV:

 -9.39(-2.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxoicosa-8,11,14-trienethioate

Drug info:

PubChemData

Smile

CCCCCC=CCC=CCC=CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O

DOS

IR

Vibrations