Geometry & MOs

Info

ID:

162011

PubChem CID:

57393316

Reduced:

Cl2N3O5C29H29 (1)

Stoich.:

A2B3C5D29E29 (1)

Weight, g/mol:

887.172725

ΔHf, kcal/mol:

-153.43

Dipole, Da:

1.67

IP(EA), eV:

 -8.95(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-oct-4-en-2-ynethioate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)O)NC(=O)N1[C@H]([C@H](N=C1C2=C(C=C(C=C2)OC)OC(C)C)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations