Geometry & MOs

Info

ID:	317457
PubChem CID:	126637984
Reduced:	O4N5C23H23 (1)
Stoich.:	A4B5C23D23 (1)
Weight, g/mol:	449.152161
ΔH_f, kcal/mol:	-72.19
Dipole, Da:	6.31
IP(EA), eV:	-8.94(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(quinolin-7-ylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

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](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)COC5=CC6=C(C=C5)C=NC=C6)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](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)COC5=CC6=C(C=C5)C=NC=C6)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):