Geometry & MOs

Info

ID:

81972

PubChem CID:

49855423

Reduced:

SN6O8H34C46 (1)

Stoich.:

AB6C8D34E46 (1)

Weight, g/mol:

518.137239

ΔHf, kcal/mol:

-95.37

Dipole, Da:

7.77

IP(EA), eV:

 -8.65(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=NC(=C2C3=C(CCC4=CC=CC=C43)SC2=N1)N5C6=C(C=N5)C(=O)N(C=N6)[C@H]7[C@@H]([C@@H]([C@H](O7)COC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1

DOS

IR

Vibrations