Geometry & MOs

Info

ID:

312825

PubChem CID:

126608965

Reduced:

SP3N13O18C32H44 (1)

Stoich.:

AB3C13D18E32F44 (1)

Weight, g/mol:

1065.233034

ΔHf, kcal/mol:

-845.22

Dipole, Da:

12.52

IP(EA), eV:

 -9.02(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate

Drug info:

PubChemData

Smile

C1[C@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)OC[C@@H]4[C@@H](C[C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)OP(=O)(O)OC[C@@H]7[C@@H](C[C@@H](O7)N8C=CC(=NC8=O)N)OP(=O)(O)OCCCS

DOS

IR

Vibrations