distrontium(2+) ion 5-{bis[carboxylato(13C2)methyl]amino}-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

• ChemBase ID: 177887
• Molecular Formular: C12H6N2O8SSr2
• Molecular Mass: 517.46025935
• Monoisotopic Mass: 517.80912951
• SMILES: c1(c(c(sc1C(=O)[O-])N([13CH2][13C](=O)[O-])[13CH2][13C](=O)[O-])C#N)CC(=O)[O-].[Sr+2].[Sr+2]
• Canonical SMILES: N#Cc1c(sc(c1CC(=O)[O-])C(=O)[O-])N([13CH2][13C](=O)[O-])[13CH2][13C](=O)[O-].[Sr+2].[Sr+2]
• InChI: InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4/i3+1,4+1,8+1,9+1
• InChIKey: XXUZFRDUEGQHOV-OGOJBCJYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: distrontium(2+) ion 5-{bis[carboxylato(^1^3C₂)methyl]amino}-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate
• IUPAC Traditional name: distrontium(2+) ion 5-{bis[carboxylato(^1^3C₂)methyl]amino}-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate
• Synonyms: 5-[Bis(carboxymethyl)amino]-2-carboxy-4-cyano-3-thiopheneacetic Acid Strontium Salt-13C4; Distrontium Renelate-13C4; Protelos-13C4; Protos-13C4; S 12911-13C4; S 12911-2-13C4; Strontium Ranelate-13C4

Database IDs

• PubChem SID: 164233797
• PubChem CID: 71752247

CALCULATED PROPERTIES

• Acid pKa: 1.6335572
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -10.073735
• LogD (pH = 7.4): -13.106741
• Log P: 0.26756102
• Molar Refractivity: 116.3394 cm^3
• Polarizability: 27.023872 Å^3
• Polar Surface Area: 187.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline Solid

DETAILS

Toronto Research Chemicals - S687702

Bone metabolism modulator; inhibits bone resorption while maintaining bone formation. Antiosteoporotic.

REFERENCES

• Buehler, J., et al.: Bone, 29, 176 (2001)
• Henrotin, Y., et al.: J. Bone Miner. Res.,16, 299 (2001)
• Meunier, P.J., et al.: N. Engl. J. Med., 350, 459 (2001)