Geometry & MOs

Info

ID:

168924

PubChem CID:

75041411

Reduced:

P4N10O20C22H33 (1)

Stoich.:

A4B10C20D22E33 (1)

Weight, g/mol:

985.226231

ΔHf, kcal/mol:

-885.41

Dipole, Da:

25.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754475

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[5-[[[[[[5-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate;N,N-diethylethanamine

Drug info:

PubChemData

Smile

C[N+]1=CN(C2=NC(=NC(=O)C21)N)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6C5=NC(=NC6=O)N)O)O)O)O)O

DOS

IR

Vibrations