disodium [(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

• ChemBase ID: 103241
• Molecular Formular: C12H14N5Na2O13P3
• Molecular Mass: 575.166083
• Monoisotopic Mass: 574.95963399
• SMILES: OC1C(O)C(OC1COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1ncn1ccnc21.[Na+].[Na+]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)OC(C1O)n1cnc2c1ncn1c2ncc1.[Na+].[Na+]
• InChI: InChI=1S/C12H16N5O13P3.2Na/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(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)(H,25,26)(H2,20,21,22);;/q;2*+1/p-2
• InChIKey: RGJZBNPRRVQVDH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
• IUPAC Traditional name: disodium (3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
• Synonyms: e-ATP; 3-[5-O-[Hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phophinyl]-b-D-ribofuranosyl]-3H-imidazo[2,1-i]purine; 1,N^6-ETHENOADENOSINE-5'-TRIPHOSPHATE

Database IDs

• CAS Number: 60777-99-3
• PubChem SID: 162090335
• PubChem CID: 44134708

CALCULATED PROPERTIES

• Acid pKa: 0.93405336
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): -9.9576235
• LogD (pH = 7.4): -10.721947
• Log P: -5.366453
• Molar Refractivity: 99.9671 cm^3
• Polarizability: 41.0491 Å^3
• Polar Surface Area: 263.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02151080

Sodium Salt
Crystalline
Purity: ~98%