triethylamine; {4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}mercury

• ChemBase ID: 130928
• Molecular Formular: C15H30HgN4O14P3
• Molecular Mass: 783.928383
• Monoisotopic Mass: 785.06777955
• SMILES: CCN(CC)CC.c1c(c(nc(=O)n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)[Hg]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cc([Hg])c(nc1=O)N.CCN(CC)CC
• InChI: InChI=1S/C9H15N3O14P3.C6H15N.Hg/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;1-4-7(5-2)6-3;/h2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);4-6H2,1-3H3;/t4-,6-,7-,8-;;/m1../s1
• InChIKey: CKMVNPSLWQKVPG-WFIJOQBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylamine; {4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}mercury
• IUPAC Traditional name: triethylamine; {4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl]-2-oxopyrimidin-5-yl}mercury
• Synonyms: Hg-CTP; 5-Mercuricytidine carbonate 5′-triphosphate triethylammonium salt

Database IDs

• CAS Number: 100940-62-3
• MDL Number: MFCD00058366
• PubChem SID: 162225206
• PubChem CID: 71308357

CALCULATED PROPERTIES

• Acid pKa: 1.0878208
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -9.374668
• LogD (pH = 7.4): -10.027116
• Log P: -3.4624407
• Molar Refractivity: 86.5663 cm^3
• Polarizability: 43.124043 Å^3
• Polar Surface Area: 268.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2025
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 13-28-36-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2025 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~90%

DETAILS

Sigma Aldrich - M5634

Application
5-Mercuricytidine carbonate 5;-triphosphate (Hg-CTP) may be used as a substrate to generate mercurated DNA that may be suitable for image based DNA sequencing strategies.