Geometry & MOs

Info

ID:	46639
PubChem CID:	10525851
Reduced:	O8C21H34 (1)
Stoich.:	A8B21C34 (1)
Weight, g/mol:	414.215472
ΔH_f, kcal/mol:	-385.37
Dipole, Da:	5.06
IP(EA), eV:	-9.57(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (2R,4S,5R)-2-tert-butyl-5-[(S)-furan-2-yl(hydroxy)methyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate

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

C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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

C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):