Geometry & MOs

Info

ID:

1450

PubChem CID:

4479

Reduced:

P2N7O15C26H36 (1)

Stoich.:

A2B7C15D26E36 (1)

Weight, g/mol:

748.174462

ΔHf, kcal/mol:

-694.03

Dipole, Da:

9.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.953441

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(=O)C(C)C1=C(C=[N+](C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N

DOS

IR

Vibrations