Geometry & MOs

Info

ID:

434229

PubChem CID:

135174462

Reduced:

PO10N11C24H30 (1)

Stoich.:

AB10C11D24E30 (1)

Weight, g/mol:

711.040844

ΔHf, kcal/mol:

-299.86

Dipole, Da:

14.45

IP(EA), eV:

 -9.18(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1R,9S,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9,18-difluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

CCOCC1C(C(C(O1)N2C=NC3=C2NC(=NC3=O)N)OP(=O)(O)OC[C@@]4(C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)N)C#C)O

DOS

IR

Vibrations