({[({[5-(4-amino-5-iodo-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase ID: 131515
• Molecular Formular: C9H15IN3O13P3
• Molecular Mass: 593.053453
• Monoisotopic Mass: 592.88624545
• SMILES: c1c(c(nc(=O)n1C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)I
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(I)c(nc1=O)N
• InChI: InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)
• InChIKey: OOMLBPVHGFQCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[5-(4-amino-5-iodo-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: ({[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
• Synonyms: 5-Iodo-2′-deoxycytidine 5′-triphosphate sodium salt

Database IDs

• CAS Number: 31747-59-8
• MDL Number: MFCD00079388
• PubChem SID: 162225793
• PubChem CID: 4533229

CALCULATED PROPERTIES

• Acid pKa: 0.8961463
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -8.555131
• LogD (pH = 7.4): -9.288628
• Log P: -1.8783568
• Molar Refractivity: 99.0018 cm^3
• Polarizability: 40.40541 Å^3
• Polar Surface Area: 247.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: (HPLC) ~90%