Geometry & MOs

Info

ID:

434223

PubChem CID:

135174456

Reduced:

FP2S3O8N12C18H23 (1)

Stoich.:

AB2C3D8E12F18G23 (1)

Weight, g/mol:

728.069622

ΔHf, kcal/mol:

-323.81

Dipole, Da:

7.43

IP(EA), eV:

 -9.55(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,5-diamino-6-[[(1R,6R,10R,15S,17R)-9-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-(methylamino)amino]-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1C[C@@H](S[C@@H]1COP(=S)(O)O[C@@H]2[C@H](OC([C@H]2F)N3C4=NC=NC(=C4N=N3)N)COP(=O)(O)S)N5C6=NC(=NC(=O)C6=NN5)N

DOS

IR

Vibrations