Geometry & MOs

Info

ID:

424117

PubChem CID:

135121386

Reduced:

P4N15O24C32H44 (1)

Stoich.:

A4B15C24D32E44 (1)

Weight, g/mol:

628.094008

ΔHf, kcal/mol:

-1042.07

Dipole, Da:

17.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.938693

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[(E)-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-ylidene)methyl]disulfanyl]phosphinic acid

Drug info:

PubChemData

Smile

CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OC)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=NC9=C8NC(=NC9=O)N)O)O)O)O

DOS

IR

Vibrations