Geometry & MOs

Info

ID:	317446
PubChem CID:	126637691
Reduced:	ClO4N5H20C22 (1)
Stoich.:	AB4C5D20E22 (1)
Weight, g/mol:	469.151682
ΔH_f, kcal/mol:	-55.57
Dipole, Da:	3.93
IP(EA), eV:	-9.14(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R,3R,4R,5S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-5-(quinazolin-7-yloxymethyl)oxolan-3-yl]oxypropan-2-ol

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C3N=CN=C4Cl)COC5=CC6=NC=CN=C6C=C5)C

DOS

IR

Vibrations