Geometry & MOs

Info

ID:	59131
PubChem CID:	24771136
Reduced:	ClNO12C35H38 (1)
Stoich.:	ABC12D35E38 (1)
Weight, g/mol:	530.275387
ΔH_f, kcal/mol:	-435.54
Dipole, Da:	9.07
IP(EA), eV:	-8.49(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2R,3S)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

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

CCCC1=C(C2=C(CN1C)C(=O)C3=C(C2=O)C=CC4=C3C(=C5CC6=C(C(CC(C6O)OC7[C@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)O)OC5=C4OC)O)Cl

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

CCCC1=C(C2=C(CN1C)C(=O)C3=C(C2=O)C=CC4=C3C(=C5CC6=C(C(CC(C6O)OC7[C@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)O)OC5=C4OC)O)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):