Geometry & MOs

Info

ID:	85200
PubChem CID:	49872321
Reduced:	O6N7C22H27 (1)
Stoich.:	A6B7C22D27 (1)
Weight, g/mol:	485.202282
ΔH_f, kcal/mol:	-102.92
Dipole, Da:	4.72
IP(EA), eV:	-9.1(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylcarbamate

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

COC(=O)N(CC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC4CC4)O)O)N)CC5CC5

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

COC(=O)N(CC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC4CC4)O)O)N)CC5CC5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):