sodium (3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2λ5-furo[3,4-d][1,3,2λ5]dioxaphosphol-2-olate hydrate

• ChemBase ID: 105554
• Molecular Formular: C10H13N5NaO7P
• Molecular Mass: 369.203051
• Monoisotopic Mass: 369.04502869
• SMILES: [Na+].O.O=P1([O-])O[C@H]2[C@@H](O[C@H](CO)[C@H]2O1)n1cnc2c(N)ncnc12
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OP(=O)(O2)[O-])n1cnc2c1ncnc2N.O.[Na+]
• InChI: InChI=1S/C10H12N5O6P.Na.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7;;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);;1H2/q;+1;/p-1/t4-,6-,7-,10-;;/m1../s1
• InChIKey: CTCWGXWMLUGYGK-IDIVVRGQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2λ^5-furo[3,4-d][1,3,2λ^5]dioxaphosphol-2-olate hydrate
• IUPAC Traditional name: sodium 2',3'-cyclic amp hydrate
• Synonyms: ADENOSINE-2',3'-cyclic-MONOPHOSPHATE SODIUM SALT; Adenosine 2′:3′-cyclic monophosphate sodium salt; 腺苷 2′:3′-循环磷酸钠盐 钠盐

Database IDs

• CAS Number: 37063-35-7
• EC Number: 253-328-3
• MDL Number: MFCD00149366
• PubChem SID: 162092530
• PubChem CID: 23675017

CALCULATED PROPERTIES

• Acid pKa: 1.7586845
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.771956
• LogD (pH = 7.4): -3.695558
• Log P: -4.0625772
• Molar Refractivity: 69.1678 cm^3
• Polarizability: 27.794725 Å^3
• Polar Surface Area: 157.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-243 °C (dec.)(lit.)

Safety Information

• Storage Condition: 0°C, Desiccate
• German water hazard class: 3

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C10H13N5NaO6P

DETAILS

MP Biomedicals - 02191225

Purity: >95%
Sodium Salt