sodium (3aR,4R,6R,6aR)-4-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2λ5-furo[3,4-d][1,3,2λ5]dioxaphosphol-2-olate dihydrate

• ChemBase ID: 137846
• Molecular Formular: C9H15N3NaO9P
• Molecular Mass: 363.193631
• Monoisotopic Mass: 363.04435999
• SMILES: c1cn(c(=O)nc1N)[C@H]1[C@H]2[C@@H]([C@H](O1)CO)OP(=O)(O2)[O-].O.O.[Na+]
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1ccc(nc1=O)N.O.O.[Na+]
• InChI: InChI=1S/C9H12N3O7P.Na.2H2O/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7;;;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);;2*1H2/q;+1;;/p-1/t4-,6-,7-,8-;;;/m1.../s1
• InChIKey: MQBJOGAAWUSEMZ-LLWADOMFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3aR,4R,6R,6aR)-4-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2λ^5-furo[3,4-d][1,3,2λ^5]dioxaphosphol-2-olate dihydrate
• IUPAC Traditional name: sodium 2',3'-cyclic cmp dihydrate
• Synonyms: Cyclic cytidylic acid sodium salt dihydrate; Cytidine 2′,3′-cyclic monophosphate sodium salt dihydrate; 环胞苷酸 钠盐 二水合物; 胞苷2′,3′-环一磷酸 钠盐 二水合物

Database IDs

• CAS Number: 41161-51-7
• EC Number: 239-813-2
• MDL Number: MFCD00149325
• PubChem SID: 162232107
• PubChem CID: 71310082

CALCULATED PROPERTIES

• Acid pKa: 1.7687207
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.382497
• LogD (pH = 7.4): -4.4007072
• Log P: -2.1239915
• Molar Refractivity: 60.517 cm^3
• Polarizability: 24.769234 Å^3
• Polar Surface Area: 146.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11N3NaO7P · 2H2O

DETAILS

Sigma Aldrich - 851981

Application
Substrate for RNase.