Geometry & MOs

Info

ID:

12236

PubChem CID:

133406

Reduced:

P2N5O16C17H27 (1)

Stoich.:

A2B5C16D17E27 (1)

Weight, g/mol:

619.092804

ΔHf, kcal/mol:

-773.5

Dipole, Da:

3.21

IP(EA), eV:

 -9.22(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(C4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)OP(=O)(O)OP(=O)(O)O)O)O)N

DOS

IR

Vibrations