Geometry & MOs

Info

ID:	124868
PubChem CID:	50900292
Reduced:	S2N7O7C39H43 (1)
Stoich.:	A2B7C7D39E43 (1)
Weight, g/mol:	909.225823
ΔH_f, kcal/mol:	-215.83
Dipole, Da:	4.66
IP(EA), eV:	-8.51(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

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

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC3=CSC(=N[C@H](C(=O)N2C1)CC4=CC=C(C=C4)O)N3)C(=O)N)CC5=CC=CC=C5)CC6=CC=C(C=C6)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

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC3=CSC(=N[C@H](C(=O)N2C1)CC4=CC=C(C=C4)O)N3)C(=O)N)CC5=CC=CC=C5)CC6=CC=C(C=C6)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):