trilithium(1+) ion ({[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

• ChemBase ID: 155159
• Molecular Formular: C9H13Li3N3O12P3
• Molecular Mass: 468.956703
• Monoisotopic Mass: 469.01922141
• SMILES: [Li+].[Li+].[Li+].c1cn(c(=O)nc1N)[C@H]1CC[C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-]
• Canonical SMILES: Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C9H16N3O12P3.3Li/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16;;;/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16);;;/q;3*+1/p-3/t6-,8+;;;/m0.../s1
• InChIKey: RJTMIBUIHJOWRZ-WQPQHRBMSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion ({[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
• IUPAC Traditional name: trilithium(1+) ion {[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
• Synonyms: ddCTP-Li3; 2′,3′-Dideoxycytidine 5′-triphosphate trilithium salt; 2′,3′-二脱氧胞苷 5′-三磷酸 三锂盐

Database IDs

• CAS Number: 93939-77-6
• EC Number: 300-366-4
• MDL Number: MFCD00084708
• PubChem SID: 24893896; 162249297
• PubChem CID: 16219252

CALCULATED PROPERTIES

• Acid pKa: 1.0228447
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -8.831785
• LogD (pH = 7.4): -9.565652
• Log P: -2.6054146
• Molar Refractivity: 81.4938 cm^3
• Polarizability: 33.831966 Å^3
• Polar Surface Area: 236.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

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: ≥85% (HPLC)
• Linear Formula: C9H16N3O12P3

DETAILS

Sigma Aldrich - D4770

Biochem/physiol Actions
Inhibitor of DNA polymerase I-catalyzed chain elongation.