5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | SBID = 1280 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 9
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 11.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C21H29BLi2N2O9P2
M / g/mol: 540.103482
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt
  • Preferred Abbreviation: 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt
  • IUPAC Name:
  • CAS:
  • CID: -434
  • InChiKey: KRWPWTMJONRQBP-UHFFFAOYSA-L
  • InChi: InChI=1S/C21H31BN2O9P2.2Li/c1-32-34(28,29)14-16-10-17(15-35(30,31)33-2)12-19(11-16)24-21(25)8-5-9-23-13-18-6-3-4-7-20(18)22(26)27;;/h3-4,6-7,10-12,23,26-27H,5,8-9,13-15H2,1-2H3,(H,24,25)(H,28,29)(H,30,31);;/q;2*+1/p-2
  • CanoSmiles: COP(=O)(Cc1cc(NC(=O)CCCNCc2ccccc2B(O)O)cc(c1)CP(=O)(OC)[O-])[O-].[Li+].[Li+]
  • IsoSmiles: O=P([O-])(OC)CC1=CC(CP([O-])(OC)=O)=CC(NC(CCCNCC2=C(B(O)O)C=CC=C2)=O)=C1.[Li+].[Li+]