disodium [(2R,3S,4R,5R)-5-[2,4-dioxo-1,2,3,4-tetrahydro(1,3-15N2)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 135637
• Molecular Formular: C9H11N2Na2O9P
• Molecular Mass: 370.1317588
• Monoisotopic Mass: 369.99382492
• SMILES: c1c[15n](c(=O)[15nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1[15n]1ccc(=O)[15nH]c1=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H13N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1/i10+1,11+1
• InChIKey: KURVIXMFFSNONZ-SOIXSBQKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-5-[2,4-dioxo-1,2,3,4-tetrahydro(1,3-^1^5N₂)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,3S,4R,5R)-5-[2,4-dioxo(1,3-^1^5N₂)-3H-pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: UMP-15N2; Uridine-15N2-5′-monophosphate sodium salt; 尿苷-15N2-5′-单磷酸 钠盐

Database IDs

• MDL Number: MFCD09842672
• PubChem SID: 162229910
• PubChem CID: 71309349

CALCULATED PROPERTIES

• Acid pKa: 1.2255025
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.98036
• LogD (pH = 7.4): -6.070781
• Log P: -2.538808
• Molar Refractivity: 61.1951 cm^3
• Polarizability: 25.270445 Å^3
• Polar Surface Area: 171.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 324.12 by atom % calculation (as the free acid)
• Empirical Formula (Hill Notation): C9H1315N2O9P · xNa+

DETAILS

Sigma Aldrich - 662666

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.