Geometry & MOs

Info

ID:

222657

PubChem CID:

85307740

Reduced:

SP2N7O14C53H69 (1)

Stoich.:

AB2C7D14E53F69 (1)

Weight, g/mol:

693.363033

ΔHf, kcal/mol:

-635.77

Dipole, Da:

14.52

IP(EA), eV:

 -8.62(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-[3,5-bis(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]guanidine

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(OCCC#N)OC3CC(OC3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7CC(C(=O)NC7=O)C)OP(N(C(C)C)C(C)C)OCCC#N

DOS

IR

Vibrations