C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2R,3R,3aS,9aR)- (9Cl, ACI)
Numerus Registri CAS
22423-26-3
Proprietates Physicae Claves | Valor | Conditio |
Pondus Moleculare | 240.21 | - |
Punctum Liquefactionis (Experimentale) | 218°C | Solvens: Ethanolum; Isopropanolum |
Punctum Ebullitionis (Praedictum) | 452.0±55.0°C | Prelum: 760 Torr |
Densitas (Praedicta) | 1.88±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
pKa (Praedictum) | 12.56±0.60 | Temperatura Acida Maxima: 25°C |
Subrisus Canonici
O = C1N = C2OC3C(O)C(OC3N2C = C1C)CO
Subrisus Isomerici
O[C@H]¹[C@]²([C@](N³C(O²)= NC(=O)C(C)=C³)(O[C@H]¹CO)[H])[H]
InChI
InChI = 1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1
Clavis InChI
WLLOAUCNUMYOQI-JAGXHNFQSA-N
XVII Alia Nomina Huius Substantiae
(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-6H-furo[2′,3′:4,5] oxazolo[3,2-a]pyrimidinum-6-onum (ACI);
6H-Furo[2′,3′:4,5] oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6Cl, 7Cl, 8Cl); 6H-Furo
[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 PAGINA: 18 DNA vindicatum; 12: PN: US20040005565 PAGINA: 17-22 DNA vindicatum; 12: PN: US20040005570 PAGINA: 18 DNA vindicatum; 12: PN: US20040006029 PAGINA: 21 DNA vindicatum; 12: PN: US20040014051 PAGINA: 21 DNA vindicatum; 1: PN: WO20050 06958 PAGINA: 59 DNA vindicatum; 2,2′-Anhydro(1-β-D-arabinofuranosyl)-5-methyluracilum; 3: PN: WO2005007825 PAGINA: 59 DNA vindicatum; 84: PN: US20040005707 PAGINA: 18 DNA vindicatum; 9: PN: US20040014048 PAGINA: 19 DNA vindicatum; 9: PN: US20040014049 PAGINA: 19
ADN vindicatum;O2,2′-Anhydro-5-methyluridinum; O2,2′-Anhydro-5-methyluridinum; TK 112690
Proprietates praesto
Thermalis
Possessio | Valor | Conditio | Fons |
Punctum Liquefactionis | 240-242°C | (1) CAS | |
Punctum Liquefactionis | 218°C | Solvens: Ethanolum; Isopropanolum | (2) CAS |
Punctum Liquefactionis | Vide Textum Integrum | (3) CAS | |
Punctum Liquefactionis | Vide Textum Integrum | (4) CAS |
(1) Oliveira, Maralise P.; Acta Societatis Chemicae Brasilianae, (2015), 26(4), 816-821, CAplus.
(2) Takatsuki, Ken-ichi; Nucleosida, Nucleotida et Acida Nucleica, (2006), 25(7), 719-734, CAplus.
(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus.
Spectra praesto sunt
1H NMR
13C NMR
Hetero NMR
Missa
Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
Thermalis
Possessio | Valor | Conditio | Fons |
Factor Bioconcentrationis | 1.0 | pH 1; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 2; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 3; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 4; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 5; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 6; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 7; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 8; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 9; Temperatura: 25°C | (1) ACD |
Factor Bioconcentrationis | 1.0 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Possessio | Valor | Conditio | Fons |
Koc | 12.9 | pH 1; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 2; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 3; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 4; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 5; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 6; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 7; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 8; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 9; Temperatura: 25°C | (1) ACD |
Koc | 12.9 | pH 10; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 1; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 2; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 3; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 4; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 5; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 6; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 7; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 8; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 9; Temperatura: 25°C | (1) ACD |
logD | -0.49 | pH 10; Temperatura: 25°C | (1) ACD |
Possessio | Valor | Conditio | Fons |
logP | -0.491±0.556 | Temperatura: 25°C | (1) ACD |
Solubilitas Intrinseca Massae | 3.1 g/L | Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 1; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 2; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 3; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 4; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 5; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 6; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 7; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 8; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 9; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | pH 10; Temperatura: 25°C | (1) ACD |
Solubilitas Massae | 3.1 g/L | Aqua non tamponata pH 6.94; Temperatura: 25°C | (1) ACD |
Solubilitas Intrinseca Molaris | 0.013 mol/L | Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 1; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 2; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 3; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 4; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 5; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 6; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 7; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 8; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 9; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | pH 10; Temperatura: 25°C | (1) ACD |
Solubilitas Molaris | 0.013 mol/L | Aqua non tamponata pH 6.94; Temperatura: 25°C | (1) ACD |
Pondus Moleculare | 240.21 | ||
pKa | 12.56±0.60 | Temperatura Acida Maxima: 25°C | (1) ACD |
pKa | -4.36±0.60 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
Pressio Vaporis | 4.54 × 10⁻⁵ Torr | Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Possessio | Valor | Conditio | Fons |
Densitas | 1.88±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
Volumen Molare | 127.5±7.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Possessio | Valor | Conditio | Fons |
Obligationes libere rotabiles | 3 | (1) ACD | |
Acceptores H | 7 | (1) ACD | |
Donatores H | 2 | (1) ACD | |
Summa Donatoris/Acceptoris H | 9 | (1) ACD | |
logP | -0.491±0.556 | Temperatura: 25°C | (1) ACD |
Pondus Moleculare | 240.21 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Possessio | Valor | Fons Conditionis |
Area Superficialis Polaris | 91.6 A2 | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Possessio | Valor | Conditio | Fons |
Punctum Ebullitionis | 452.0±55.0°C | Prelum: 760 Torr | (1) ACD |
Enthalpia Vaporizationis | 82.04±6.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
Punctum Inflammationis | 227.2±31.5°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR