Geometry & MOs

Info

ID:

434186

PubChem CID:

135174349

Reduced:

FP2S3O8N10C20H25 (1)

Stoich.:

AB2C3D8E10F20G25 (1)

Weight, g/mol:

746.080186

ΔHf, kcal/mol:

-397.2

Dipole, Da:

11.93

IP(EA), eV:

 -8.96(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[(1R,6R,7R,12R,14R,15S)-6-[1-[amino-(5,6-diaminopyrimidin-4-yl)amino]ethoxy]-7-(fluoromethyl)-9,15-dihydroxy-3-oxo-3-sulfanyl-9-sulfanylidene-2,4,8,10-tetraoxa-13-thia-3lambda5,9lambda5-diphosphabicyclo[10.2.1]pentadecan-14-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1CC(SC1COP(=S)(O)O[C@H]2[C@@H](C(OC2COP(=O)(O)S)N3C=NC4=C(N=CN=C43)N)F)N5C=NC6=C5NC(=NC6=O)N

DOS

IR

Vibrations