Geometry & MOs

Info

ID:

81971

PubChem CID:

49855420

Reduced:

SO2N6H20C23 (1)

Stoich.:

AB2C6D20E23 (1)

Weight, g/mol:

830.215883

ΔHf, kcal/mol:

62.15

Dipole, Da:

6.06

IP(EA), eV:

 -8.74(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[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)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]oxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CC1=NC(=C2C3=C(CCC4=CC=CC=C43)SC2=N1)N5C6=C(C=N5)C(=O)N(C=N6)CCOC

DOS

IR

Vibrations