Geometry & MOs

Info

ID:

434177

PubChem CID:

135174340

Reduced:

PSN5O5C11H13 (2)

Stoich.:

ABC5D5E11F13 (2)

Weight, g/mol:

707.031759

ΔHf, kcal/mol:

-388.03

Dipole, Da:

17.88

IP(EA), eV:

 -9.11(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-3-[(1R,6R,10S,15R,17R,18S)-9-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-12,18-dihydroxy-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]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C#C[C@]1(C([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=S)(O)OCC4CCC(O4)N5C=NC6=C5NC(=NC6=O)N)COP(=S)(O)O

DOS

IR

Vibrations