Geometry & MOs

Info

ID:

232800

PubChem CID:

87577063

Reduced:

SCl2N2O6H26C29 (2)

Stoich.:

AB2C2D6E26F29 (2)

Weight, g/mol:

441.123753

ΔHf, kcal/mol:

-443.22

Dipole, Da:

14.94

IP(EA), eV:

 -8.73(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate

Drug info:

PubChemData

Smile

CC1(CC(=O)C2=C(C1)NC(=C2CCC(=O)O)/C=C\3/C(=O)NC4=C3C=C(C=C4)S(=O)(=O)CC5=C(C=CC=C5Cl)Cl)C.CC1(CC(=O)C2=C(C1)NC(=C2CCC(=O)O)/C=C\3/C(=O)NC4=C3C=C(C=C4)S(=O)(=O)CC5=C(C=CC=C5Cl)Cl)C

DOS

IR

Vibrations