Geometry & MOs

Info

ID:

384974

PubChem CID:

134978067

Reduced:

P5S5N25O26C50H62 (1)

Stoich.:

A5B5C25D26E50F62 (1)

Weight, g/mol:

2088.188625

ΔHf, kcal/mol:

-1151.88

Dipole, Da:

9.44

IP(EA), eV:

 -9.04(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=S)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=S)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=S)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COP(=S)(O)O)O)O)O)O)O)O)N

DOS

IR

Vibrations