Geometry & MOs

Info

ID:

189858

PubChem CID:

77916162

Reduced:

N3P4O77C79H139 (1)

Stoich.:

A3B4C77D79E139 (1)

Weight, g/mol:

1838.373097

ΔHf, kcal/mol:

-3715.0

Dipole, Da:

5.06

IP(EA), eV:

 -9.6(-0.61)

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-[2-[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3-hydroxy-5-phosphonooxy-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)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)N)O)O)O)C(CO)O)(C(=O)O)OCC1C(C(C(C(O1)OCC1C(C(C(C(O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)C(CO)O)O)O

DOS

IR

Vibrations