Geometry & MOs

Info

ID:

15683

PubChem CID:

447291

Reduced:

P2S2N8O13C19H22 (1)

Stoich.:

A2B2C8D13E19F22 (1)

Weight, g/mol:

696.022299

ΔHf, kcal/mol:

-513.7

Dipole, Da:

11.88

IP(EA), eV:

 -9.34(-2.47)

Spin(Sz, S2):

 None, None

Charge, e:

 -2

Chem-info

IUPAC name:

(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5a,8,9a-tetrahydropyrano[3,2-g]pteridine-6,7-dithiolate

Drug info:

PubChemData

Smile

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)N=C5C(=N4)C(=O)N=C(N5)N)[S-])[S-])O)O

DOS

IR

Vibrations