Geometry & MOs

Info

ID:

189859

PubChem CID:

77916163

Reduced:

N2P4C55O58H98 (1)

Stoich.:

A2B4C55D58E98 (1)

Weight, g/mol:

1566.343378

ΔHf, kcal/mol:

-2860.69

Dipole, Da:

14.44

IP(EA), eV:

 -10.06(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[5-amino-6-[(5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl)methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-(1,2-dihydroxyethyl)-5-[6-(1,2-dihydroxyethyl)-4-[6-(1,2-dihydroxyethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C(C(C(OC1(C(=O)O)OC2CC(OC(C2OC3C(C(C(C(O3)C(CO)O)OP(=O)(O)O)OC4C(C(C(C(O4)C(COC5C(C(C(C(O5)C(CO)O)O)O)O)O)OP(=O)(O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C(CO)O)(C(=O)O)OCC7C(C(C(C(O7)OCC8C(C(C(C(O8)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)C(CO)O)O)O

DOS

IR

Vibrations