trisodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase ID: 103240
• Molecular Formular: C12H12N5Na3O10P2
• Molecular Mass: 517.168012
• Monoisotopic Mass: 516.97524771
• SMILES: [Na+].[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-])n1cnc2c1ncn1ccnc21
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn1c2ncc1)COP(=O)(OP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H15N5O10P2.3Na/c18-8-6(3-25-29(23,24)27-28(20,21)22)26-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17;;;/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H2,20,21,22);;;/q;3*+1/p-3/t6-,8-,9-,12-;;;/m1.../s1
• InChIKey: CDPMPKTUNKCQMT-WQWWELOSSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC Traditional name: trisodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl phosphonatooxyphosphonate
• Synonyms: 1,N^6-ETHENOADENOSINE-5'-DIPHOSPHATE

Database IDs

• CAS Number: 103213-52-1
• PubChem SID: 162090334
• PubChem CID: 71299679

CALCULATED PROPERTIES

• Acid pKa: 1.7767608
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -7.2647123
• LogD (pH = 7.4): -7.923878
• Log P: -4.3628545
• Molar Refractivity: 87.9725 cm^3
• Polarizability: 36.15287 Å^3
• Polar Surface Area: 219.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02151079

Sodium Salt
Purity: ~98%
White powder.
Able to substitute for ADP in the pyruvate kinase system.