Geometry & MOs

Info

ID:

169918

PubChem CID:

75166911

Reduced:

SP9N28O56C91H126 (1)

Stoich.:

AB9C28D56E91F126 (1)

Weight, g/mol:

377.185175

ΔHf, kcal/mol:

-2780.09

Dipole, Da:

15.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.945802

Charge, e:

 0

Chem-info

IUPAC name:

N,N-dimethyl-9-(7-phenylmethoxy-8-oxabicyclo[3.2.1]oct-3-en-6-yl)purin-6-amine

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7CO[P+](=O)OC8CCOC8CO)N9C=NC1=C(N=CN=C19)N)N1C=NC2=C(N=CN=C21)N)N1CC(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1CC(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)S

DOS

IR

Vibrations