Geometry & MOs

Info

ID:

191228

PubChem CID:

78120410

Reduced:

PN7O67C121H214 (1)

Stoich.:

AB7C67D121E214 (1)

Weight, g/mol:

1097.371091

ΔHf, kcal/mol:

-3227.57

Dipole, Da:

17.44

IP(EA), eV:

 -9.59(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxydocosa-7,10,13,16-tetraenethioate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC

DOS

IR

Vibrations