Geometry & MOs

Info

ID:

1087

PubChem CID:

3771

Reduced:

P2N8O15C27H31 (1)

Stoich.:

A2B8C15D27E31 (1)

Weight, g/mol:

769.138411

ΔHf, kcal/mol:

-636.54

Dipole, Da:

3.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.858684

Charge, e:

 1

Chem-info

IUPAC name:

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C1=CN=CC=C1C(=O)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N

DOS

IR

Vibrations