{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium

• ChemBase ID: 131090
• Molecular Formular: C11H20N4NaO11P2
• Molecular Mass: 469.233992
• Monoisotopic Mass: 469.05015002
• SMILES: c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCCN)O)O.[Na]
• Canonical SMILES: NCCOP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O.[Na]
• InChI: InChI=1S/C11H20N4O11P2.Na/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18;/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)
• InChIKey: QHTGCSYPHRDJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium
• IUPAC Traditional name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphinic acid sodium
• Synonyms: Cytidine 5′-diphos-pho-etha-nol-amine sodium salt

Database IDs

• CAS Number: 72842-05-8
• MDL Number: MFCD00057452
• PubChem SID: 24892256; 162225368
• PubChem CID: 16219068

CALCULATED PROPERTIES

• Acid pKa: 1.850808
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -6.7759566
• LogD (pH = 7.4): -7.1414814
• Log P: -4.9800634
• Molar Refractivity: 88.7227 cm^3
• Polarizability: 36.15831 Å^3
• Polar Surface Area: 236.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%