disodium [(2R,3S,4R,5R)-5-[6-amino(1,3,7,9-15N4)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 135634
• Molecular Formular: C10H12N5Na2O7P
• Molecular Mass: 396.15192549
• Monoisotopic Mass: 396.01214741
• SMILES: c1[15n]c(c2c([15n]1)[15n](c[15n]2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)[15NH2].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1[15n]1c[15n]c2c1[15n]c[15n]c2[15NH2])COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1/i11+1,12+1,13+1,14+1,15+1
• InChIKey: QGXLVXZRPRRCRP-BNULDTGWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-5-[6-amino(1,3,7,9-^1^5N₄)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,3S,4R,5R)-5-[6-amino(1,3,7,9-^1^5N₄)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: AMP-15N5 sodium salt; Adenosine-15N5-5′-monophosphate sodium salt; AMP-15N5 钠盐; 腺苷-15N5-5′-一磷酸 钠盐

Database IDs

• MDL Number: MFCD09842671
• PubChem SID: 162229907
• PubChem CID: 71309344

CALCULATED PROPERTIES

• Acid pKa: 1.2246279
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -4.751471
• LogD (pH = 7.4): -5.7464666
• Log P: -5.1917515
• Molar Refractivity: 71.8251 cm^3
• Polarizability: 28.853146 Å^3
• Polar Surface Area: 191.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 350.09 by atom % calculation
• Empirical Formula (Hill Notation): C10H1215N5O7P · xNa+

DETAILS

Sigma Aldrich - 662658

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.