Geometry & MOs

Info

ID:

44005

PubChem CID:

10322865

Reduced:

NPO4H23C29 (1)

Stoich.:

ABC4D23E29 (1)

Weight, g/mol:

479.180484

ΔHf, kcal/mol:

-59.76

Dipole, Da:

16.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.931638

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,3R,4R)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-1,2,3,4-tetrahydrophenanthrene-1,2,3-triol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[P+](C[C@@H](C(=O)O)N2C(=O)C3=CC=CC=C3C2=O)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations