{[({[(2R)-2-[(1R)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-oxoethoxy]-3-oxopropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

• ChemBase ID: 134386
• Molecular Formular: C9H14N3O14P3
• Molecular Mass: 481.140443
• Monoisotopic Mass: 480.96886203
• SMILES: c1cn(c(=O)nc1N)[C@@H](C=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O
• Canonical SMILES: O=C[C@H](O[C@@H](n1ccc(nc1=O)N)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/C9H14N3O14P3/c10-7-1-2-12(9(15)11-7)8(4-14)24-6(3-13)5-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-4,6,8H,5H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t6-,8+/m0/s1
• InChIKey: PAUXEDHSTJAGST-POYBYMJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[({[(2R)-2-[(1R)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-oxoethoxy]-3-oxopropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: {[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-oxoethoxy]-3-oxopropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
• Synonyms: Cytidine 5′-triphosphate-2′,3′-dialdehyde; Cytidine 5′-triphosphate, per-iodate oxidized sodium salt

Database IDs

• CAS Number: 75567-73-6
• MDL Number: MFCD00084705
• PubChem SID: 162228662; 24892760
• PubChem CID: 16219131

CALCULATED PROPERTIES

• Acid pKa: 0.9173352
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -10.143784
• LogD (pH = 7.4): -10.876371
• Log P: -3.6684756
• Molar Refractivity: 87.7695 cm^3
• Polarizability: 35.31598 Å^3
• Polar Surface Area: 261.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 90-95%