C10H12N2O5 6H-FURO [2 ', 3': 4,2] Oxazolo [3,2-A] Pyrimidin-3-Hydroxy-2- (HydroxyTHYL- 2- (HYDROXY-METHYL- (2r, 3 R, 3AS, 9AR) - (9CI, ACI)
CAS Registry Number
22423-26-3
Kaai fysike eigenskippen | Wearde | Betingst |
Molekulêr gewicht | 240,21 | - |
Melting Point (eksperiminteel) | 218 ° C | Solvent: ethanol; Isopropanol |
Siedend punt (foarsizze) | 452.0 ± 55,0 ° C | Parse: 760 Torr |
Tichtheid (foarsizze) | 1.88 ± 0,1 g / cm3 | Temp: 20 ° C; Parse: 760 Torr |
PKA (foarsizze) | 12.56 ± 0,60 | Meast Acidic Temp: 25 ° C |
Kanonyske glimkes
O = c1n = c2oc3c (o) c (OC3N2C = C1C) CO
Isomeryske glimkes
O [c @ h] 1 [c @] 2 ([c @] (o2) = nc (= o) c (c) c (c) = c3) (o [c @@ h] 1CE) [H]) [H]
Inchi
Inchi = 1s / c10h12n2o5 / c1-4-2-12-9-7 (6 (14) 5 (12) 5 (12) 15 /) 15 / H2,5-7,9,13-14.1 3H2,1H3 / T5-, 6-, 7 +, 9- / m1 / s1
Inchi-kaai
Wloloaucnumyaqi-jagxhnfqsa-n
17 oare nammen foar dizze substansje
(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] Pyrimidin-6-one (aci);
6H-Furo [2 ', 3': 4,5] Oxazolo [3,2-a] Pyrimidin-6-ien, 2.3,3a, 9A-TetrahyDro-3-Hydroxy-2- (Hydroxymel) -7-Methyl- (6CI, 7CI, 8CI); 6H-Furo
[2 ', 3': 4,5] Oxazolo [3,2-a] Pyrimidin-6-ien, 2.3,3a, 9A-TetrahyDro-3-Hydroxy-2- (Hydroxymelth) -7-methyl-, [2R- (2α, 3β, 3Aβ, 9Aβ)] - (zci);
11: PN: US20040014699 Side: 18 opeaske DNA; 12: PN: US20040005565 Side: 17- 22 opeaske DNA; 12: PN: US20040005570 Side: 18 opeaske DNA; 12: PN: US20040006029 pagina: 21 opeaske DNA; 12: PN: US20040014051 Side: 21 opeaske DNA; 1: PN: Wo20050 06958 Side: 59 easke DNA; 2,2 '-Anhydro (1- β-Arabinofuranosyl) - 5-methyluracil; 3: PN: Wo2005007825 Side: 59 easke DNA; 84: PN: US20040005707 Side: 18 easke DNA; 9: PN: US20040014048 Side: 19 easke DNA; 9: PN: US20040014049 Side: 19
easke DNA;O2,2 '-anhydro-5-methyluridine; O2,2 '-anhydro-5-methyluridine; TK 112690
Eigenskippen beskikber
Thermal
Besit | Wearde | Betingst | Boarne |
Melting Point | 240-242 ° C | (1) CAS | |
Melting Point | 218 ° C | Solvent: ethanol; Isopropanol | (2) CAS |
Melting Point | Sjoch folsleine tekst | (3) CAS | |
Melting Point | Sjoch folsleine tekst | (4) CAS |
(1) Oliveira, Maralisearje P .; Journal of the Brazilian Chemical Society, (2015), 26 (4), 816-821, Caplus
(2) Takatsuki, Ken-Ichi; Nucleosides, Nucleotides & Nucleic Aciden, (2006), 25 (7), 719-734, Caplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, Caplus
(4) Miraglia, Loren J .; WO2003048315, A2, 2003, Caplus
Spektra beskikber
1 h nmr
13 C NMR
Hetero nmr
Mis
Eigenskippen beskikber
Biologysk
Gemysk
Densheid
Lipinski
Struktuer relatearre
Thermal
Besit | Wearde | Betingst | Boarne |
Bioconcentration Factor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Besit | Wearde | Betingst | Boarne |
Koc | 12.9 | pH 1; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 2; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 3; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 4; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 5; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 6; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 7; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 8; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 9; Temp: 25 ° C | (1) ACD |
Koc | 12.9 | pH 10; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 1; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 2; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 3; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 4; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 5; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 6; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 7; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 8; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 9; Temp: 25 ° C | (1) ACD |
Logd | -0.49 | pH 10; Temp: 25 ° C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Logp | -0.491 ± 0.556 | Temp: 25 ° C | (1) ACD |
Massa intrinsike oplosmiddel | 3.1 g / l | Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 1; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 2; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 3; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 4; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 5; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 6; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 7; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 8; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 9; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | pH 10; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 3.1 g / l | Unbuffered water phel 6.94; Temp: 25 ° C | (1) ACD |
Molêre yntrinsike oplosmiddel | 0.013 Mol / L | Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 1; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 2; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 3; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 4; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 5; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 6; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 7; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 8; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 9; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | pH 10; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 0.013 Mol / L | Unbuffered water phel 6.94; Temp: 25 ° C | (1) ACD |
Molekulêr gewicht | 240,21 | ||
pka | 12.56 ± 0,60 | Meast Acidic Temp: 25 ° C | (1) ACD |
pka | -4.36 ± 0,60 | Meast basic temp: 25 ° C | (1) ACD |
Dampdruk | 4,54 x 10-10 torr | Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Besit | Wearde | Betingst | Boarne |
Densheid | 1.88 ± 0,1 g / cm3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
Molar volume | 127,5 ± 7,0 cm3 / mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Besit | Wearde | Betingst | Boarne |
Frij rotatbere bonnen | 3 | (1) ACD | |
H akseptearders | 7 | (1) ACD | |
H Donors | 2 | (1) ACD | |
H Donor / akseptearje SUM | 9 | (1) ACD | |
Logp | -0.491 ± 0.556 | Temp: 25 ° C | (1) ACD |
Molekulêr gewicht | 240,21 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Besit | Wearde | Betingst boarne |
Polar oerflak | 91,6 a2 | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Besit | Wearde | Betingst | Boarne |
Siedpunt | 452.0 ± 55,0 ° C | Parse: 760 Torr | (1) ACD |
Enthalpy fan Vaporization | 82.04 ± 6,0 kj / mol | Parse: 760 Torr | (1) ACD |
Flash Point | 227.2 ± 31.5 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra Béber Te leaf
1 h nmr
13 C NMR