Geometry & MOs

Info

ID:

15422

PubChem CID:

441007

Reduced:

P2N5O16C17H27 (1)

Stoich.:

A2B5C16D17E27 (1)

Weight, g/mol:

619.092804

ΔHf, kcal/mol:

-780.32

Dipole, Da:

5.19

IP(EA), eV:

 -9.46(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N

DOS

IR

Vibrations