lithium(1+) ion trisodium hydrate (3'aR,4'R,6'R,6'aR)-4'-(6-amino-9H-purin-9-yl)-2,4,6-trinitro-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-ylmethyl {[(phosphonatomethyl)phosphinato]methyl}phosphonate

• ChemBase ID: 155775
• Molecular Formular: C18H23LiN8Na3O18P3
• Molecular Mass: 808.249613
• Monoisotopic Mass: 808.01962822
• SMILES: [Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@H]2[C@@H]([C@H](O1)COP(=O)(CP(=O)(CP(=O)([O-])[O-])[O-])[O-])OC1(O2)C(CC(CC1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N.O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-][N+](=O)C1CC(CC(C21O[C@H]1[C@@H](O2)[C@@H](O[C@@H]1COP(=O)(CP(=O)(CP(=O)([O-])[O-])[O-])[O-])n1cnc2c1ncnc2N)[N+](=O)[O-])[N+](=O)[O-].[Li+].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H25N8O17P3.Li.3Na.H2O/c19-15-12-16(21-4-20-15)23(5-22-12)17-14-13(9(41-17)3-40-46(38,39)7-44(33,34)6-45(35,36)37)42-18(43-14)10(25(29)30)1-8(24(27)28)2-11(18)26(31)32;;;;;/h4-5,8-11,13-14,17H,1-3,6-7H2,(H,33,34)(H,38,39)(H2,19,20,21)(H2,35,36,37);;;;;1H2/q;4*+1;/p-4/t8?,9-,10?,11?,13-,14-,17-,18?;;;;;/m1...../s1
• InChIKey: UUBDPSIYBNQCRF-JGBYXWFQSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion trisodium hydrate (3'aR,4'R,6'R,6'aR)-4'-(6-amino-9H-purin-9-yl)-2,4,6-trinitro-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-ylmethyl {[(phosphonatomethyl)phosphinato]methyl}phosphonate
• IUPAC Traditional name: lithium(1+) ion trisodium hydrate (3'aR,4'R,6'R,6'aR)-4'-(6-aminopurin-9-yl)-2,4,6-trinitro-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-ylmethyl (phosphonatomethylphosphinato)methylphosphonate
• Synonyms: 2′,3′-O-(2,4,6-Trinitrophenyl) adenosine 5′-triphosphate monolithium trisodium salt; TNP-ATP hydrate

Database IDs

• PubChem SID: 162249913
• PubChem CID: 71312220

CALCULATED PROPERTIES

• Acid pKa: 0.34063983
• H Acceptors: 20
• H Donor: 1
• LogD (pH = 5.5): -18.225054
• LogD (pH = 7.4): -18.271988
• Log P: -4.2580805
• Molar Refractivity: 137.1957 cm^3
• Polarizability: 56.1571 Å^3
• Polar Surface Area: 387.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: <5 mg/mL
• Apperance: red to orange powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -70°C

Product Information

• Purity: ≥90% (HPLC)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C16H13N8O19P3LiNa3 · xH2O

DETAILS

Sigma Aldrich - T4193

Biochem/physiol Actions
TNP-ATP hydrate is a purinoceptor P2X2/3 antagonist.