sodium 6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate

• ChemBase ID: 132662
• Molecular Formular: C10H12N2NaO7P
• Molecular Mass: 326.175011
• Monoisotopic Mass: 326.02798165
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC2C(O1)COP(=O)(O2)[O-].[Na+]
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)C1OC2C(C1)OP(=O)(OC2)[O-].[Na+]
• InChI: InChI=1S/C10H13N2O7P.Na/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6;/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14);/q;+1/p-1
• InChIKey: ICCXAEUSFHFYLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxo-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-olate
• IUPAC Traditional name: sodium 6-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-oxo-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-olate
• Synonyms: Thymidine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 76567-90-3
• MDL Number: MFCD00057138
• PubChem SID: 162226939; 24900402
• PubChem CID: 23669561

CALCULATED PROPERTIES

• Molar Refractivity: 61.3842 cm^3
• Polarizability: 25.267416 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.8574617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6996787
• LogD (pH = 7.4): -2.7233658
• Log P: -0.34608182

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%