C10H12N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-siji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimetil)- 7-metil-, (2R,3 R,3aS,9aR)- (9CI, ACI)
Nomer Registry CAS
22423-26-3
Properti Fisik Kunci | Nilai | kahanan |
Bobot Molekul | 240.21 | - |
Titik Lebur (Eksperimental) | 218 °C | Solvent: Etanol; Isopropanol |
Titik didih (diprediksi) | 452,0±55,0 °C | Pencet: 760 Torr |
Kapadhetan (Prediksi) | 1,88±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
pKa (Prediksi) | 12,56±0,60 | Suhu Paling Asam: 25 °C |
SMILES kanonik
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
Isomerik SMILES
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C(C)=C3)(O[C@@H]1CO)[H])[ H]
IngChI
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
Kunci Inchi
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Jeneng Liyane kanggo Zat iki
(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] pirimidin-6-siji (ACI);
6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-siji, 2,3,3a, 9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI); 6H- Furo
[2′,3′:4,5]oksazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2]R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 PAGE: 18 ngaku DNA; 12: PN: US20040005565 PAGE: 17- 22 ngaku DNA; 12: PN: US20040005570 PAGE: 18 ngaku DNA; 12: PN: US20040006029 PAGE: 21 ngaku DNA; 12: PN: US20040014051 PAGE: 21 ngaku DNA; 1: PN: WO20050 06958 PAGE: 59 ngaku DNA; 2,2′ -Anhydro(1- β -D-arabinofuranosyl)- 5-methyluracil; 3: PN: WO2005007825 PAGE: 59 ngaku DNA; 84: PN: US20040005707 PAGE: 18 ngaku DNA; 9: PN: US20040014048 PAGE: 19 ngaku DNA; 9: PN: US20040014049 PAGE: 19
ngaku DNA;O2,2′ -Anhydro-5-methyluridine; O2,2′ -Anhydro-5-methyluridine; TK 112690
Properti kasedhiya
Thermal
Properti | Nilai | kahanan | Sumber |
Titik Lebur | 240-242 °C | (1) CAS | |
Titik Lebur | 218 °C | Solvent: Etanol; Isopropanol | (2) CAS |
Titik Lebur | Waca Teks Lengkap | (3) CAS | |
Titik Lebur | Waca Teks Lengkap | (4) KAS |
(1) Oliveira, Maralise P.; Jurnal Masyarakat Kimia Brasil, (2015), 26(4), 816-821, CAplus
(2) Takatsuki, Ken-ichi; Nukleosida, Nukleotida & Asam Nukleat, (2006), 25(7), 719-734, CAplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus
Spectra kasedhiya
1 H NMR
13 C NMR
Hetero NMR
Massa
Properti kasedhiya
biologi
Kimia
Kapadhetan
Lipinski
Struktur Gegandhengan
Thermal
Properti | Nilai | kahanan | Sumber |
Faktor biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
Faktor biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Properti | Nilai | kahanan | Sumber |
Koc | 12.9 | pH 1; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 2; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 3; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 4; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 5; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 6; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 7; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 8; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 9; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 10; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 1; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 2; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 3; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 4; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 5; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 6; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 7; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 8; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 9; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 10; Suhu: 25 °C | (1) ACD |
Properti | Nilai | kahanan | Sumber |
logP | -0,491±0,556 | Suhu: 25 °C | (1) ACD |
Kelarutan Intrinsik Massa | 3,1 g/L | Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 1; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 2; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 3; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 4; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 5; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 6; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 7; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 8; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 9; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | pH 10; Suhu: 25 °C | (1) ACD |
Kelarutan massa | 3,1 g/L | Banyu Unbuffered pH 6,94; Suhu: 25 °C | (1) ACD |
Kelarutan Intrinsik Molar | 0,013 mol/L | Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
Kelarutan molar | 0,013 mol/L | Banyu Unbuffered pH 6,94; Suhu: 25 °C | (1) ACD |
Bobot Molekul | 240.21 | ||
pKa | 12,56±0,60 | Suhu Paling Asam: 25 °C | (1) ACD |
pKa | -4,36±0,60 | Suhu Paling Dasar: 25 °C | (1) ACD |
Tekanan uap | 4,54 x 10-10 Torr | Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Properti | Nilai | kahanan | Sumber |
Kapadhetan | 1,88±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
Volume Molar | 127,5±7,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Properti | Nilai | kahanan | Sumber |
Obligasi sing bisa diputer kanthi bebas | 3 | (1) ACD | |
H. Akseptor | 7 | (1) ACD | |
H. Donor | 2 | (1) ACD | |
H Jumlah Donor / Akseptor | 9 | (1) ACD | |
logP | -0,491±0,556 | Suhu: 25 °C | (1) ACD |
Bobot Molekul | 240.21 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Properti | Nilai | Sumber Kondisi |
Area lumahing kutub | 91.6 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Properti | Nilai | kahanan | Sumber |
Titik didih | 452,0±55,0 °C | Pencet: 760 Torr | (1) ACD |
Entalpi Penguapan | 82,04±6,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
Titik Flash | 227,2±31,5 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya ⁿ
1 H NMR
13 C NMR