Geometry & MOs

Info

ID:

83661

PubChem CID:

49859719

Reduced:

P2O17C67H112 (1)

Stoich.:

A2B17C67D112 (1)

Weight, g/mol:

883.081717

ΔHf, kcal/mol:

-955.79

Dipole, Da:

7.53

IP(EA), eV:

 -8.95(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 -4

Chem-info

IUPAC name:

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(3S)-4-chloro-3-hydroxybutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

Drug info:

PubChemData

Smile

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

DOS

IR

Vibrations