Geometry & MOs

Info

ID:

232562

PubChem CID:

87576423

Reduced:

N2S4O10H47C54 (2)

Stoich.:

A2B4C10D47E54 (2)

Weight, g/mol:

349.130553

ΔHf, kcal/mol:

-398.48

Dipole, Da:

8.89

IP(EA), eV:

 -8.56(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]methanol

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=C(C(=CC(=C9)S(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C1=CC=C(C=C1)C)OCC)C1=C(C(=CC(=C1)S(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C1=CC=C(C=C1)C)OCC)C=C6)C1=C(C(=CC(=C1)S(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C1=CC=C(C=C1)C)OCC)N5

DOS

IR

Vibrations