Geometry & MOs

Info

ID:

297835

PubChem CID:

117633321

Reduced:

PN7O9C29H48 (1)

Stoich.:

AB7C9D29E48 (1)

Weight, g/mol:

660.147496

ΔHf, kcal/mol:

-384.95

Dipole, Da:

4.91

IP(EA), eV:

 -8.9(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3R,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Drug info:

PubChemData

Smile

C[C@@H](COC(=O)C(C)(C)C)NP(=O)(N[C@@H](C)COC(=O)C(C)(C)C)OC[C@@H]1[C@H]([C@@]([C@](O1)(C#N)N2/C(=C\C=C)/C(=NC=N2)N)(C)O)O

DOS

IR

Vibrations