Geometry & MOs

Info

ID:	15907
PubChem CID:	454865
Reduced:	FIN5O5H23C27 (1)
Stoich.:	ABC5D5E23F27 (1)
Weight, g/mol:	643.07279
ΔH_f, kcal/mol:	-120.16
Dipole, Da:	2.77
IP(EA), eV:	-9.91(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[9-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]-N-benzoylbenzamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1(O[C@@H]2[C@H](O1)[C@](O[C@H]2N3C=NC4=C3N=CN=C4N(C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6)(CI)F)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1(O[C@@H]2[C@H](O1)[C@](O[C@H]2N3C=NC4=C3N=CN=C4N(C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6)(CI)F)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):