5-amino-2-(3-amino-3,3-diphosphonopropyl)-5,5-diphosphonopentanoic acid

• ChemBase ID: 210000
• Molecular Formular: C8H22N2O14P4
• Molecular Mass: 494.160324
• Monoisotopic Mass: 494.00214991
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)(CCC(C(=O)O)CCC(P(=O)(O)O)(P(=O)(O)O)N)N
• Canonical SMILES: OC(=O)C(CCC(P(=O)(O)O)(P(=O)(O)O)N)CCC(P(=O)(O)O)(P(=O)(O)O)N
• InChI: InChI=1S/C8H22N2O14P4/c9-7(25(13,14)15,26(16,17)18)3-1-5(6(11)12)2-4-8(10,27(19,20)21)28(22,23)24/h5H,1-4,9-10H2,(H,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
• InChIKey: WRZALWNKNDHZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(3-amino-3,3-diphosphonopropyl)-5,5-diphosphonopentanoic acid
• IUPAC Traditional name: 5-amino-2-(3-amino-3,3-diphosphonopropyl)-5,5-diphosphonopentanoic acid

Database IDs

• PubChem SID: 164265910
• PubChem CID: 4836123

CALCULATED PROPERTIES

• Acid pKa: 0.60330987
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -13.635896
• LogD (pH = 7.4): -14.103735
• Log P: -4.4312415
• Molar Refractivity: 90.7269 cm^3
• Polarizability: 37.048527 Å^3
• Polar Surface Area: 319.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds