C9H10N2O5 6H-FURO [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] pirimidin-6-satu, 2,3,3a, 9a-tetrah ydro-3-hydroxy-2- (hydroxymethyl)-, (2r, 3 R, 3AS, 9AR) (hydroxymethyl)-, (2R, 3 R, 3AS, 9AR) (hydroxymethyl)-, (2R, 3 R, 3AS, 9AR) (hydroxymethyl)-, (2R, 3 R, 3AS, 9AR) (HYDROXYMETHYL)-(2R, 3 R, 3AS, 9AR) (Hydroxymethyl)-)
Nomor Registri CAS
3736-77-4
Sifat fisik utama | Nilai | Kondisi |
Berat molekul | 226.19 | - |
Leluh Titik (Eksperimental) | 234-235 ° C. | - |
Titik didih (diprediksi) | 456.3 ± 55.0 ° C. | Tekan: 760 Torr |
Kepadatan (diprediksi) | 2,01 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
pKa (diprediksi) | 12,55 ± 0,40 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik
O = C1N = C2OC3C (O) C (OC3N2C = C1) Co.
Senyum isomer
O [c@h] 1 [c@] 2 ([c@] (n3c (o2) = nc (= o) c = c3) (o [c @@ h] 1co) [h]) [h]
Inci
Inci = 1S/C9H10N2O5/C12-3-4-6 (14) 7-8 (15-4) 11-2-1-5 (13) 10-9 (11) 16-7/H1-2,4,6-8,12,14H, 3H2/T4-, 6-, 7+, 8-/M1/S1
Kunci Inchi
Uugitdaswnoagg-ccxzuqqusa-n
13 Nama Lain untuk Substansi Ini
(2R, 3 R, 3AS, 9AR) -2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A] pirimidin-6-satu (ACI); 6h-furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] pirimidin-6-satu, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl)-(6ci, 7ci); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI); 6h-furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-A]
pyrimidin-6-one, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl)-, stereoisomer (8ci); 2,2 ′ -anhydro (1- β -d -arabinofuranosyl) uracil; 2,2 ′ -anhydro-1- β -d-arabino-furanosyluracil; 2,2 ′ -anhydro-N1- (β -D-arabinofuranosyl) uracil; 2,2 ′ -anhydrouridine; 2,2 ′ -O -cyclouridine; NSC 157148; O2,2 ′ -anhydrouridine; O2,2 ′ -cyclouridine; β -D-2 ′, 2-o-cycloarabinouridine
Properti tersedia
Optik dan hamburan
Panas
Milik | Nilai | Kondisi | Sumber |
Daya rotasi optik | -19 derajat | Pelarut: metanol; λ: 589.3 nm; Temp: 26 ° C. | (1) Cas |
(1) Codington, John F.; Jurnal American Chemical Society, (1961), 83, 5030-1, Caplus
Milik | Nilai | Kondisi | Sumber |
Titik lebur | 250-253 ° C. | (1) Cas | |
Titik lebur | 246 ° C. | Pelarut: etanol; Isopropanol | (2) Cas |
Titik lebur | 242-245 ° C. | (3) Cas | |
Titik lebur | 242-243 ° C. | (4) Cas | |
Titik lebur | 236-238 ° C (Decomp) | (5) Cas | |
Titik lebur | 234 ° C. | (6) Cas | |
Titik lebur | 234-235 ° C. | (7) Cas | |
Titik lebur | 233-234 ° C (Decomp) | Pelarut: Metanol | (8) Cas |
Titik lebur | Lihat teks lengkap | (9) Cas |
(1) Lin, Kun-i.; Jurnal Masyarakat Kimia Cina (Taipei, Taiwan), (2007), 54 (2), 563-568, Caplus
(2) Takatsuki, Ken-ichi; Nukleosida, Nukleotida & Asam Nukleat, (2006), 25 (7), 719-734, Caplus
(3) Wnuk, Stanislaw F.; Jurnal Kimia Organik, (2002), 67 (6), 1816-1819, Caplus
(4) Szlenkier, Maurycy; Nukleosida, Nukleotida & Asam Nukleat, (2016), 35 (8), 410-425, Caplus
(5) Marumoto, Ryuji; Takeda Kenkyusho Nenpo, (1967), 26, 21-3, Caplus
(6) Krizmanic, Irena; Tetrahedron, (2003), 59 (23), 4047-4057, Caplus
(7) Brown, DM; Jurnal Masyarakat Kimia, (1958), 3035-8, Caplus
(8) li, heting; Sintetic Communications, (2006), 36 (14), 1933-1940, caplus
(9) Codington, John F.; Jurnal American Chemical Society, (1961), 83, 5030-1, Caplus
Spektrum tersedia
1 h nmr
13 C NMR
IR
Spektrum tersedia
Massa
Properti tersedia
Biologis
Kimia
Kepadatan
Lipinski
Terkait struktur
Panas
Milik | Nilai | Kondisi | 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) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Kondisi | Sumber |
Koc | 7.66 | pH 1; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 2; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 3; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 4; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 5; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 6; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 7; Temp: 25 ° C. | (1) ACD |
Koc | 7.66 | pH 8; Temp: 25 ° C. | (1) ACD |
Milik | Nilai | Kondisi | Sumber |
Koc | 7.66 | pH 9; Temp: 25 ° C. | (1) ACD |
Koc | 7.64 | pH 10; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 1; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 2; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 3; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 4; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 5; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 6; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 7; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 8; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 9; Temp: 25 ° C. | (1) ACD |
logd | -0.91 | pH 10; Temp: 25 ° C. | (1) ACD |
logp | -0,906 ± 0,555 | Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik massa | 4.7 g/l | Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan massal | 4.7 g/l | PH Air yang Tidak Terbuka 6.91; Temp: 25 ° C. | (1) ACD |
Kelarutan intrinsik molar | 0,021 mol/L. | Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 1; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 2; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 3; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 4; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 5; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 6; Temp: 25 ° C. | (1) ACD |
Milik | Nilai | Kondisi | Sumber |
Kelarutan molar | 0,021 mol/L. | pH 7; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 8; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 9; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | pH 10; Temp: 25 ° C. | (1) ACD |
Kelarutan molar | 0,021 mol/L. | PH Air yang Tidak Terbuka 6.91; Temp: 25 ° C. | (1) ACD |
Berat molekul | 226.19 | ||
PKA | 12,55 ± 0,40 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
PKA | -4.68 ± 0,60 | Paling Basa Temp: 25 ° C | (1) ACD |
Tekanan uap | 3.04 x 10-10 torr | Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Kondisi | Sumber |
Kepadatan | 2,01 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
Volume molar | 112,3 ± 7,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Kondisi | Sumber |
Ikatan yang dapat diputar secara bebas | 3 | (1) ACD | |
H akseptor | 7 | (1) ACD | |
H donor | 2 | (1) ACD | |
H donor/jumlah akseptor | 9 | (1) ACD | |
logp | -0,906 ± 0,555 | Temp: 25 ° C. | (1) ACD |
Berat molekul | 226.19 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Sumber Kondisi |
Area Permukaan Kutub | 91.6 A2 | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Milik | Nilai | Kondisi | Sumber |
Titik didih | 456.3 ± 55.0 ° C. | Tekan: 760 Torr | (1) ACD |
Milik | Nilai | Kondisi | Sumber |
Entalpi penguapan | 82.62 ± 6,0 kJ/mol | Tekan: 760 Torr | (1) ACD |
Titik nyala | 229,8 ± 31,5 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1 h nmr
13 C NMR
Sumber Pernyataan Bahaya Kode | |
H302 berbahaya jika tertelan | Klasifikasi & Pelabelan Badan Kimia Eropa (ECHA) Inventarisasi - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Umum, Badan Kimia Eropa (ECHA) Inventarisasi Klasifikasi & Pelabelan - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Serius |