Geometry & MOs

Info

ID:

434259

PubChem CID:

135174547

Reduced:

SP2N9O9C21H27 (1)

Stoich.:

AB2C9D9E21F27 (1)

Weight, g/mol:

728.033236

ΔHf, kcal/mol:

-370.82

Dipole, Da:

14.8

IP(EA), eV:

 -8.65(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[(1R,6R,7S,12R,14R,15S)-6-[(1R)-1-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethoxy]-7-fluoro-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(OC1COP(=S)(O)O[C@@H]2CC(OC2N3C=NC4=C3NC(=NC4=O)N)COP(=O)O)N5C=CC6=C(N=CN=C65)N

DOS

IR

Vibrations