C10H12N2O5 6H-furo [2 ', 3': 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2,3,3a, 9a-tetrah ydro-3-hydroxy-2- (hydroxymethyl)
Nombor pendaftaran CAS
22423-26-3
Sifat fizikal utama | Nilai | Keadaan |
Berat molekul | 240.21 | - |
Titik lebur (eksperimen) | 218 ° C. | Pelarut: etanol; Isopropanol |
Titik mendidih (diramalkan) | 452.0 ± 55.0 ° C. | Tekan: 760 Torr |
Ketumpatan (diramalkan) | 1.88 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
PKA (diramalkan) | 12.56 ± 0.60 | Tempatan yang paling berasid: 25 ° C |
Senyuman kanonik
O = C1N = C2OC3C (O) C (OC3N2C = C1C) CO
Tersenyum isomerik
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
Kunci Inchi
Wlloaucnumyoqi-jagxhnfqsa-n
17 nama lain untuk bahan ini
(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 Page: 18 mendakwa DNA; 12: PN: US20040005565 Page: 17-22 DNA yang dituntut; 12: PN: US20040005570 Page: 18 mendakwa DNA; 12: PN: US20040006029 Page: 21 DALAM DNA; 12: PN: US20040014051 Page: 21 mendakwa DNA; 1: PN: WO20050 06958 PAGE: 59 DALAM DNA; 2,2 '-anhydro (1- β -D-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 Page: 59 mendakwa DNA; 84: PN: US20040005707 Page: 18 mendakwa DNA; 9: PN: US20040014048 Page: 19 mendakwa DNA; 9: PN: US20040014049 Halaman: 19
mendakwa DNA;O2,2 '-anhydro-5-methyluridine; O2,2 '-anhydro-5-methyluridine; TK 112690
Hartanah tersedia
Haba
Harta | Nilai | Keadaan | Sumber |
Titik lebur | 240-242 ° C. | (1) Cas | |
Titik lebur | 218 ° C. | Pelarut: etanol; Isopropanol | (2) Cas |
Titik lebur | Lihat teks penuh | (3) Cas | |
Titik lebur | Lihat teks penuh | (4) Cas |
(1) Oliveira, Maralise P.; Jurnal Persatuan Kimia Brazil, (2015), 26 (4), 816-821, Caplus
(2) Takatsuki, Ken-ichi; Nukleosida, nukleotida & asid nukleik, (2006), 25 (7), 719-734, Caplus
(3) Manoharan, Muthiah; US200300888079, A1, 2003, Caplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, Caplus
Spectra Availabl
1 h nmr
13 C NMR
Hetero NMR
Massa
Hartanah tersedia
Biologi
Kimia
Ketumpatan
Lipinski
Struktur berkaitan
Haba
Harta | Nilai | Keadaan | Sumber |
Faktor Biokonsentrasi | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 2; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 3; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 4; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 5; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 6; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 7; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 8; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 9; Temp: 25 ° C. | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Keadaan | Sumber |
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 |
Harta | Nilai | Keadaan | Sumber |
logp | -0.491 ± 0.556 | Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik massa | 3.1 g/l | Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan Massa | 3.1 g/l | Air yang tidak disengajakan pH 6.94; Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik molar | 0.013 mol/l | Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0.013 mol/l | Air yang tidak disengajakan pH 6.94; Temp: 25 ° C. | (1) ACD |
Berat molekul | 240.21 | ||
PKA | 12.56 ± 0.60 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
PKA | -4.36 ± 0.60 | Tempatan paling asas: 25 ° C | (1) ACD |
Tekanan wap | 4.54 x 10-10 Torr | Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Keadaan | Sumber |
Ketumpatan | 1.88 ± 0.1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
Jumlah molar | 127.5 ± 7.0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Keadaan | Sumber |
Ikatan bebas berputar | 3 | (1) ACD | |
H penerima | 7 | (1) ACD | |
H penderma | 2 | (1) ACD | |
H penderma/penerima jumlah | 9 | (1) ACD | |
logp | -0.491 ± 0.556 | Temp: 25 ° C. | (1) ACD |
Berat molekul | 240.21 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Sumber keadaan |
Kawasan permukaan kutub | 91.6 A2 | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Keadaan | Sumber |
Titik mendidih | 452.0 ± 55.0 ° C. | Tekan: 760 Torr | (1) ACD |
Entalpi pengewapan | 82.04 ± 6.0 kJ/mol | Tekan: 760 Torr | (1) ACD |
Titik kilat | 227.2 ± 31.5 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia ⁿ
1 h nmr
13 C NMR