Geometry & MOs

Info

ID:

126972

PubChem CID:

50986175

Reduced:

O7H16C19 (1)

Stoich.:

A7B16C19 (1)

Weight, g/mol:

871.141425

ΔHf, kcal/mol:

-234.34

Dipole, Da:

1.66

IP(EA), eV:

 -9.81(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 -4

Chem-info

IUPAC name:

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E)-5-methylhexa-2,4-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Drug info:

PubChemData

Smile

CC1=CC(=O)[C@@]2(C3=C([C@@H](C[C@@]2(C1)O)O)C(=O)C4=C(C3=O)C=CC=C4O)O

DOS

IR

Vibrations