disodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 135635
• Molecular Formular: C9H12N3Na2O8P
• Molecular Mass: 368.1535899
• Monoisotopic Mass: 368.01277444
• SMILES: c1cn(c(=O)nc1[15NH2])[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]1n1ccc(nc1=O)[15NH2])COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1/i10+1
• InChIKey: INTPYBRGLGSMRA-UBZSGQNYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium cytidine 5'-monophosphate
• Synonyms: CMP-15N3; Cytidine-15N3-5′-monophosphate sodium salt; 胞苷-15N3-5′-单磷酸 钠盐

Database IDs

• MDL Number: MFCD09842674
• PubChem SID: 162229908
• PubChem CID: 71309345

CALCULATED PROPERTIES

• Acid pKa: 1.2485515
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.362575
• LogD (pH = 7.4): -6.4509172
• Log P: -3.1546948
• Molar Refractivity: 63.1743 cm^3
• Polarizability: 25.835411 Å^3
• Polar Surface Area: 180.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 326.13 by atom % calculation
• Empirical Formula (Hill Notation): C9H1415N3O8P · xNa+

DETAILS

Sigma Aldrich - 662682

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.