Geometry & MOs

Info

ID:

47589

PubChem CID:

10534501

Reduced:

PN4O8C35H42 (2)

Stoich.:

AB4C8D35E42 (2)

Weight, g/mol:

1355.561746

ΔHf, kcal/mol:

-669.41

Dipole, Da:

8.86

IP(EA), eV:

 -8.49(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 1-O-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl] butanedioate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(NCCCCCNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)O[C@H]6C[C@@H](O[C@@H]6COC(C7=CC=CC=C7)(C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC)N1C=C(C(=O)NC1=O)C)OP(N(C(C)C)C(C)C)OCCC#N

DOS

IR

Vibrations