sodium 4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl hydrogen phosphate

• ChemBase ID: 131537
• Molecular Formular: C10H12N4NaO8P
• Molecular Mass: 370.187811
• Monoisotopic Mass: 370.02904428
• SMILES: c1[nH]c2c(c(=O)n1)ncn2C1C(C(C(O1)CO)OP(=O)([O-])O)O.[Na+]
• Canonical SMILES: OCC1OC(C(C1OP(=O)(O)[O-])O)n1cnc2c1[nH]cnc2=O.[Na+]
• InChI: InChI=1S/C10H13N4O8P.Na/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+1/p-1
• InChIKey: FSKUXQMOOWGWCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-3-yl hydrogen phosphate
• IUPAC Traditional name: sodium 4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-3H-purin-9-yl)oxolan-3-yl hydrogen phosphate
• Synonyms: Inosine 3′-monophosphate sodium salt

Database IDs

• CAS Number: 97259-68-2
• EC Number: 306-430-8
• MDL Number: MFCD00070107
• PubChem SID: 24896120; 162225815
• PubChem CID: 71308448

CALCULATED PROPERTIES

• Acid pKa: 0.85968083
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -4.619762
• LogD (pH = 7.4): -6.453641
• Log P: -3.7651238
• Molar Refractivity: 70.6496 cm^3
• Polarizability: 27.811596 Å^3
• Polar Surface Area: 178.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%