Geometry & MOs

Info

ID:

375713

PubChem CID:

134220913

Reduced:

SN18O20C85H96 (1)

Stoich.:

AB18C20D85E96 (1)

Weight, g/mol:

531.155271

ΔHf, kcal/mol:

-745.48

Dipole, Da:

9.46

IP(EA), eV:

 -8.58(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate

Drug info:

PubChemData

Smile

CC(=O)NCCCC[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)N[C@@H](CC2=CNC=N2)C(=O)NC(CNC(=O)C)C(=O)NC(CCCCNC(=S)NC3=CC4=C(C=C3)C5(C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)OC4=O)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)[C@@H](CC8=CC=CC=C8)NC(=O)C(CC9=CNC1=CC=CC=C19)NC(=O)C

DOS

IR

Vibrations