C10H12N2O5 6H-Furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] Pyrimidin-6-One, 2,3,3a, 9a-Tetrah Ydro-3-Hydroxy-2- (Hydroxymethyl) -7-Methyl-, (2r, 3 R, 3AS, 9Ar)-9Ar, 9CI, Aci)
CAS -registernummer
22423-26-3
Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
Molecuulgewicht | 240.21 | - |
Smeltpunt (experimenteel) | 218 ° C | Oplosmiddel: ethanol; Isopropanol |
Kookpunt (voorspeld) | 452,0 ± 55,0 ° C | Press: 760 Torr |
Dichtheid (voorspeld) | 1,88 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
PKA (voorspeld) | 12,56 ± 0,60 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
O = C1N = C2OC3C (O) C (OC3N2C = C1C) CO
Isomere glimlach
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
Inchi sleutel
Wlloaucnumyoqi-jagxhnfqsa-n
17 andere namen voor deze stof
(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] pyrimidine-6-one (ACI);
6H-Furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidine-6-one, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -7-methyl- (6ci, 7ci, 8ci); 6H-Furo
[2 ′, 3 ′: 4,5] oxazolo [3,2-a] Pyrimidine-6-One, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -7-methyl-, [2R- (2a, 3β, 3aβ, 9aβ)]- (zci);
11: PN: US20040014699 Pagina: 18 Claimed DNA; 12: PN: US20040005565 Pagina: 17- 22 Claimed DNA; 12: PN: US20040005570 Pagina: 18 Claimed DNA; 12: PN: US20040006029 Pagina: 21 Claimed DNA; 12: PN: US20040014051 Pagina: 21 Claimed DNA; 1: PN: WO20050 06958 Pagina: 59 Claimed DNA; 2,2 ′ -Anhydro (1-β -d-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 Pagina: 59 Claimed DNA; 84: PN: US20040005707 Pagina: 18 Claimed DNA; 9: PN: US20040014048 Pagina: 19 Claimed DNA; 9: PN: US20040014049 Pagina: 19
geclaimd DNA;O2,2 ′ -anhydro-5-methyluridine; O2,2 ′ -anhydro-5-methyluridine; TK 112690
Eigenschappen beschikbaar
Thermisch
Eigendom | Waarde | Voorwaarde | Bron |
Smeltpunt | 240-242 ° C | (1) CAS | |
Smeltpunt | 218 ° C | Oplosmiddel: ethanol; Isopropanol | (2) CAS |
Smeltpunt | Zie volledige tekst | (3) CAS | |
Smeltpunt | Zie volledige tekst | (4) CAS |
(1) Oliveira, Maralise P.; Journal of the Brazilian Chemical Society, (2015), 26 (4), 816-821, Caplus
(2) Takatsuki, Ken-ichi; Nucleosiden, nucleotiden en nucleïnezuren, (2006), 25 (7), 719-734, caplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, Caplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, Caplus
Spectra beschikbaar
1 H NMR
13 c nmr
Hetero NMR
Massa
Eigenschappen beschikbaar
Biologisch
Chemisch
Dikte
Lipinski
Structuur gerelateerd
Thermisch
Eigendom | Waarde | Voorwaarde | Bron |
Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
Bioconcentratiefactor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Voorwaarde | Bron |
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 |
Eigendom | Waarde | Voorwaarde | Bron |
logp | -0.491 ± 0,556 | Temp: 25 ° C | (1) ACD |
Massale intrinsieke oplosbaarheid | 3.1 g/l | Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 1; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 2; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 3; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 4; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 5; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 6; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 7; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 8; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 9; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | pH 10; Temp: 25 ° C | (1) ACD |
Massale oplosbaarheid | 3.1 g/l | Ongebufferde water pH 6,94; Temp: 25 ° C | (1) ACD |
Molaire intrinsieke oplosbaarheid | 0,013 mol/l | Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
Molaire oplosbaarheid | 0,013 mol/l | Ongebufferde water pH 6,94; Temp: 25 ° C | (1) ACD |
Molecuulgewicht | 240.21 | ||
pka | 12,56 ± 0,60 | Meest zure temperatuur: 25 ° C | (1) ACD |
pka | -4,36 ± 0,60 | Meest basistemperatuur: 25 ° C | (1) ACD |
Dampdruk | 4.54 x 10-10 TORR | Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Voorwaarde | Bron |
Dikte | 1,88 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
Molair volume | 127,5 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Voorwaarde | Bron |
Vrij roteerbare bindingen | 3 | (1) ACD | |
H ACCEPTORS | 7 | (1) ACD | |
H Donoren | 2 | (1) ACD | |
H Donor/Acceptor -som | 9 | (1) ACD | |
logp | -0.491 ± 0,556 | Temp: 25 ° C | (1) ACD |
Molecuulgewicht | 240.21 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Conditiebron |
Pooloppervlak | 91.6 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Eigendom | Waarde | Voorwaarde | Bron |
Kookpunt | 452,0 ± 55,0 ° C | Press: 760 Torr | (1) ACD |
Enthalpie van verdamping | 82,04 ± 6,0 kJ/mol | Press: 760 Torr | (1) ACD |
Flitspunt | 227,2 ± 31,5 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar ⁿ
1 H NMR
13 c nmr