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)- (9CI, ACI)
Hejmara qeydê ya CAS
22423-26-3
Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
Giraniya molekulî | 240,21 | - |
Xala Helînê (Ezmûnî) | 218 °C | Solvent: Etanol; Isopropanol |
Xala kelandinê (pêşbînîkirî) | 452,0±55,0 °C | Çapemenî: 760 Torr |
Density (Pêşbîn kirin) | 1,88±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr |
pKa (Pêşbînî kirin) | 12,56±0,60 | Germahiya herî asîdî: 25 °C |
SMILES Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
SMILES Îzomerî
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 Navên din ên vê madeyê
(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hîdroksî-2-(hîdroksîmetîl)-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 DNA-ya îdîakirî; 12: PN: US20040005565 PAGE: 17- 22 DNA-ya îdîakirî; 12: PN: US20040005570 RÛpel: 18 DNAya îdîakirî; 12: PN: US20040006029 PAGE: 21 DNA-ya îdîakirî; 12: PN: US20040014051 PAGE: 21 DNA-ya îdîakirî; 1: PN: WO20050 06958 PAGE: 59 DNA-ya îdîakirî; 2,2' -Anhydro(1-β-D-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 PAGE: 59 îdîaya DNA; 84: PN: US20040005707 PAGE: 18 DNA-ya îdîakirî; 9: PN: US20040014048 PAGE: 19 DNA-ya îdîakirî; 9: PN: US20040014049 RÛpel: 19
DNA îdîa kir;O2,2' -Anhydro-5-methyluridine; O2,2' -Anhydro-5-methyluridine; TK 112690
Taybetmendiyên berdest
Termal
Mal | Giranî | Rewş | Kanî |
Melting Point | 240-242 °C | (1) CAS | |
Melting Point | 218 °C | Solvent: Etanol; Isopropanol | (2) CAS |
Melting Point | Binêre Nivîsa Temam | (3) CAS | |
Melting Point | Binêre Nivîsa Temam | (4) CAS |
(1) Oliveira, Maralise P.; Kovara Civaka Kîmyewî ya Brezîlyayê, (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 berdest
1 H NMR
13 C NMR
Hetero NMR
Gel
Taybetmendiyên berdest
Biyolojîkî
Şîmyakî
Density
Lipinski
Structure Related
Termal
Mal | Giranî | Rewş | Kanî |
Faktora Bioconcentration | 1.0 | pH 1; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 2; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 3; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 4; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 5; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 6; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 7; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 8; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 9; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1.0 | pH 10; Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 tê hesibandin (© 1994-2023 ACD/Lab)
Mal | Giranî | Rewş | Kanî |
Koc | 12.9 | pH 1; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 2; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 3; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 4; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 5; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 6; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 7; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 8; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 9; Germ: 25 °C | (1) ACD |
Koc | 12.9 | pH 10; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 1; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 2; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 3; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 4; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 5; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 6; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 7; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 8; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 9; Germ: 25 °C | (1) ACD |
logD | -0.49 | pH 10; Germ: 25 °C | (1) ACD |
Mal | Giranî | Rewş | Kanî |
logP | -0,491±0,556 | Germ: 25 °C | (1) ACD |
Mass Intrinsic Çareseriya | 3,1 g/L | Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 1; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 2; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 3; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 4; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 5; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 6; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 7; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 8; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 9; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH 10; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 g/L | pH ava nebuffered 6,94; Germ: 25 °C | (1) ACD |
Çareseriya Xweseriya Molar | 0,013 mol/L | Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 1; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 2; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 3; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 4; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 5; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 6; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 7; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 8; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 9; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH 10; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 0,013 mol/L | pH ava nebuffered 6,94; Germ: 25 °C | (1) ACD |
Giraniya molekulî | 240,21 | ||
pKa | 12,56±0,60 | Germahiya herî asîdî: 25 °C | (1) ACD |
pKa | -4,36±0,60 | Germahiya herî bingehîn: 25 °C | (1) ACD |
Vapor Pressure | 4,54 x 10-10 Torr | Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 tê hesibandin (© 1994-2023 ACD/Lab)
Mal | Giranî | Rewş | Kanî |
Density | 1,88±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
Volume Molar | 127,5±7,0 cm3/mol | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 tê hesibandin (© 1994-2023 ACD/Lab)
Mal | Giranî | Rewş | Kanî |
Bonds Bi Azadî Rotable | 3 | (1) ACD | |
H Qebûrker | 7 | (1) ACD | |
H Donors | 2 | (1) ACD | |
H Donor / Qebûl Sum | 9 | (1) ACD | |
logP | -0,491±0,556 | Germ: 25 °C | (1) ACD |
Giraniya molekulî | 240,21 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 tê hesibandin (© 1994-2023 ACD/Lab)
Mal | Giranî | Çavkaniya Rewşa |
Qada Rûyê Polar | 91.6 A2 | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 tê hesibandin (© 1994-2023 ACD/Lab)
Mal | Giranî | Rewş | Kanî |
Xala kelandinê | 452,0±55,0 °C | Çapemenî: 760 Torr | (1) ACD |
Entalpiya Vaporîzasyonê | 82,04±6,0 kJ/mol | Çapemenî: 760 Torr | (1) ACD |
Flash Point | 227,2±31,5 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 tê hesibandin (© 1994-2023 ACD/Lab)
Spectra berdest in
1 H NMR
13 C NMR