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)

produkt

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)

Basisynformaasje:


Produkt detail

Produkt tags

Substânsje detail

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

Oare nammen en identifisearders

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

Eksperimintele eigenskippen

Eigenskippen beskikber
Thermal

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

Eksperimintele spektra

Spektra beskikber
1 h nmr
13 C NMR
Hetero nmr
Mis

Foarsichtich eigenskippen

Eigenskippen beskikber
Biologysk
Gemysk
Densheid
Lipinski
Struktuer relatearre
Thermal

Biologysk

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)

Gemysk

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)

Lipinski

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)

Struktuer relatearre

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)

Thermal

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)

Foarseine spektra

Spectra Béber Te leaf
1 h nmr
13 C NMR


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