Geometry & MOs

Info

ID:	436182
PubChem CID:	135194349
Reduced:	Cl2N5O10C33H41 (1)
Stoich.:	A2B5C10D33E41 (1)
Weight, g/mol:	735.268249
ΔH_f, kcal/mol:	-382.82
Dipole, Da:	6.84
IP(EA), eV:	-9.41(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[(2R,3R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-methylphenyl)methyl]-3-oxobutanoate

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

CCOC(=O)C(CC1=CC=CC=C1)(C(=O)C)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C3N=C(N=C4N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)Cl)O

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

CCOC(=O)C(CC1=CC=CC=C1)(C(=O)C)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C3N=C(N=C4N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)Cl)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):