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)-(9
Numero ng rehistro ng CAS
22423-26-3
Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
Molekular na timbang | 240.21 | - |
Natutunaw na punto (eksperimentong) | 218 ° C. | Solvent: Ethanol; Isopropanol |
Boiling point (hinulaang) | 452.0 ± 55.0 ° C. | Pindutin: 760 Torr |
Density (hinulaang) | 1.88 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
pka (hinulaang) | 12.56 ± 0.60 | Karamihan sa acidic temp: 25 ° C. |
Canonical smiles
O = C1n = C2OC3C (O) C (OC3N2C = C1C) CO
Ngumiti si Isomeric
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 key
Wlloaucnumyoqi-jagxhnfqsa-n
17 iba pang mga pangalan para sa sangkap na ito
(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-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] pyrimidin-6-one, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -7-methyl-, [2R- (2α, 3β, 3Aβ, 9Aβ)]- (ZCI);
11: PN: US20040014699 Pahina: 18 Inangkin ang DNA; 12: PN: US20040005565 Pahina: 17- 22 inaangkin ang DNA; 12: PN: US20040005570 Pahina: 18 Inangkin ang DNA; 12: PN: US20040006029 Pahina: 21 inaangkin ang DNA; 12: PN: US20040014051 Pahina: 21 inaangkin ang DNA; 1: PN: WO20050 06958 Pahina: 59 inaangkin ang DNA; 2,2 ′ -anhydro (1- β -d-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 Pahina: 59 inaangkin ang DNA; 84: PN: US20040005707 Pahina: 18 inaangkin ang DNA; 9: PN: US20040014048 Pahina: 19 inaangkin ang DNA; 9: PN: US20040014049 Pahina: 19
inaangkin ang DNA;O2,2 ′ -anhydro-5-methyluridine; O2,2 ′ -anhydro-5-methyluridine; TK 112690
Magagamit ang mga pag -aari
Thermal
Ari -arian | Halaga | Kundisyon | Pinagmulan |
Natutunaw na punto | 240-242 ° C. | (1) Cas | |
Natutunaw na punto | 218 ° C. | Solvent: Ethanol; Isopropanol | (2) Cas |
Natutunaw na punto | Tingnan ang buong teksto | (3) Cas | |
Natutunaw na punto | Tingnan ang buong teksto | (4) Cas |
(1) Oliveira, Maralise P.; Journal ng Brazilian Chemical Society, (2015), 26 (4), 816-821, Caplus
(2) Takatsuki, Ken-ichi; Nucleosides, Nucleotides & Nucleic Acids, (2006), 25 (7), 719-734, Caplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, Caplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, Caplus
Spectra availabl
1 h nmr
13 C NMR
Hetero nmr
Mass
Magagamit ang mga pag -aari
Biological
Kemikal
Density
Lipinski
May kaugnayan sa istraktura
Thermal
Ari -arian | Halaga | Kundisyon | Pinagmulan |
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) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Ari -arian | Halaga | Kundisyon | Pinagmulan |
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 |
Ari -arian | Halaga | Kundisyon | Pinagmulan |
Logp | -0.491 ± 0.556 | Temp: 25 ° C. | (1) ACD |
Mass intrinsic solubility | 3.1 g/l | Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
Solubility ng Mass | 3.1 g/l | Hindi nabubuong tubig pH 6.94; Temp: 25 ° C. | (1) ACD |
Molar intrinsic solubility | 0.013 mol/l | Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
Molar solubility | 0.013 mol/l | Hindi nabubuong tubig pH 6.94; Temp: 25 ° C. | (1) ACD |
Molekular na timbang | 240.21 | ||
PKA | 12.56 ± 0.60 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
PKA | -4.36 ± 0.60 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
Presyon ng singaw | 4.54 x 10-10 Torr | Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Ari -arian | Halaga | Kundisyon | Pinagmulan |
Density | 1.88 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
Dami ng molar | 127.5 ± 7.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Ari -arian | Halaga | Kundisyon | Pinagmulan |
Malayang rotatable bond | 3 | (1) ACD | |
H Mga Tanggap | 7 | (1) ACD | |
H donor | 2 | (1) ACD | |
H Donor/Acceptor Sum | 9 | (1) ACD | |
Logp | -0.491 ± 0.556 | Temp: 25 ° C. | (1) ACD |
Molekular na timbang | 240.21 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Ari -arian | Halaga | Mapagkukunan ng kondisyon |
Polar Surface Area | 91.6 A2 | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Ari -arian | Halaga | Kundisyon | Pinagmulan |
Boiling point | 452.0 ± 55.0 ° C. | Pindutin: 760 Torr | (1) ACD |
Enthalpy ng singaw | 82.04 ± 6.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
Flash point | 227.2 ± 31.5 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra ⁿ
1 h nmr
13 C NMR