sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 105935
• Molecular Formular: C12H13N5NaO7P
• Molecular Mass: 393.224451
• Monoisotopic Mass: 393.04502869
• SMILES: [Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)[O-])n1cnc2c1ncn1ccnc21
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn1c2ncc1)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C12H14N5O7P.Na/c18-8-6(3-23-25(20,21)22)24-12(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,(H2,20,21,22);/q;+1/p-1/t6-,8-,9-,12-;/m1./s1
• InChIKey: ZQUNGXXSDZJITE-OUTCZKRVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methyl hydrogen phosphate
• Synonyms: 1,N6-ETHENOADENOSINE-5'-MONOPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 103213-41-8
• PubChem SID: 162094219
• PubChem CID: 71299761

CALCULATED PROPERTIES

• Acid pKa: 1.2437128
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -4.880222
• LogD (pH = 7.4): -5.9986105
• Log P: -4.6200185
• Molar Refractivity: 79.343 cm^3
• Polarizability: 31.645512 Å^3
• Polar Surface Area: 167.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02195168

Sodium Salt
White powder
Fluorescent analog of AMP.