C10H12N2O5 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- 7-Methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
CAS Registréierungsnummer
22423-26-3
Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
Molekulare Gewiicht | 240,21 | - |
Schmelzpunkt (Experimentell) | 218 °C | Léisungsmëttel: Ethanol; Isopropanol |
Kachpunkt (virausgesot) | 452,0 ± 55,0 °C | Press: 760 Torr |
Dicht (virausgesot) | 1,88 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
pKa (virausgesot) | 12,56 ± 0,60 | Déi meescht sauer Temperatur: 25 °C |
Kanonesch SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
Isomeric SMILES
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 Schlëssel
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Aner Nimm fir dës Substanz
(2R,3 R,3a anS,9a anR)-2,3,3a,9a-Tetrahydro-3-Hydroxy-2-(Hydroxymethyl)-7-methyl-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on (ACI);
6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6Cl, 7Cl, 8Cl); 6H- Fuer
[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 PAGE: 18 behaapt DNA; 12: PN: US20040005565 PAGE: 17- 22 behaapt DNA; 12: PN: US20040005570 PAGE: 18 behaapt DNA; 12: PN: US20040006029 SIDE: 21 behaapt DNA; 12: PN: US20040014051 PAGE: 21 behaapt DNA; 1: PN: WO20050 06958 PAGE: 59 behaapt DNA; 2,2'-Anhydro(1-β-D-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 SÄIT: 59 behaapt DNA; 84: PN: US20040005707 SÄIT: 18 behaapt DNA; 9: PN: US20040014048 SIDE: 19 behaapt DNA; 9: PN: US20040014049 PAGE: 19
behaapt DNA;O2,2'-Anhydro-5-methyluridin; O2,2'-Anhydro-5-methyluridin; TK 112690
Eegeschafte verfügbar
Thermesch
Immobilie | Wäert | Zoustand | Quell |
Schmelzpunkt | 240-242 °C | (1) CAS | |
Schmelzpunkt | 218 °C | Léisungsmëttel: Ethanol; Isopropanol | (2) CAS |
Schmelzpunkt | Gesinn Voll Text | (3) CAS | |
Schmelzpunkt | Gesinn Voll Text | (4) CAS |
(1) Oliveira, Maralise P.; Journal of the Brazilian Chemical Society, (2015), 26(4), 816-821, CAplus
(2) Takatsuki, Ken-ichi; Nukleosiden, Nukleotiden & Nukleinsäuren, (2006), 25(7), 719-734, CAplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus
Spektrum verfügbar
1H NMR
13 C NMR
Hetero NMR
Mass
Eegeschafte verfügbar
Biologesch
Chemesch
Dicht
Lipinski
Struktur Zesummenhang
Thermesch
Immobilie | Wäert | Zoustand | Quell |
Biokonzentratiounsfaktor | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 2; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 3; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 4; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 5; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 6; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 7; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 8; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 9; Temperatur: 25 °C | (1) ACD |
Biokonzentratiounsfaktor | 1.0 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Immobilie | Wäert | Zoustand | Quell |
Koc | 12.9 | pH 1; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 2; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 3; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 4; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 5; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 6; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 7; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 8; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 9; Temperatur: 25 °C | (1) ACD |
Koc | 12.9 | pH 10; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 1; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 2; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 3; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 4; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 5; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 6; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 7; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 8; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 9; Temperatur: 25 °C | (1) ACD |
log D | -0.49 | pH 10; Temperatur: 25 °C | (1) ACD |
Immobilie | Wäert | Zoustand | Quell |
logP | -0,491±0,556 | Temperatur: 25 °C | (1) ACD |
Mass Intrinsesch Solubilitéit | 3,1 g/l | Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
Mass Solubilitéit | 3,1 g/l | Ongebuffert Waasser pH 6,94; Temperatur: 25 °C | (1) ACD |
Molar Intrinsesch Solubilitéit | 0,013 mol/l | Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
Molar Solubilitéit | 0,013 mol/l | Ongebuffert Waasser pH 6,94; Temperatur: 25 °C | (1) ACD |
Molekulare Gewiicht | 240,21 | ||
pKa | 12,56 ± 0,60 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
pKa | -4,36±0,60 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
Damp Drock | 4,54 x 10-10 Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Immobilie | Wäert | Zoustand | Quell |
Dicht | 1,88 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
Molar Volumen | 127,5 ± 7,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Immobilie | Wäert | Zoustand | Quell |
Fräi rotéierbar Obligatiounen | 3 | (1) ACD | |
H Akzepter | 7 | (1) ACD | |
H Donateuren | 2 | (1) ACD | |
H Donateur / Akzeptanz Zomm | 9 | (1) ACD | |
logP | -0,491±0,556 | Temperatur: 25 °C | (1) ACD |
Molekulare Gewiicht | 240,21 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Immobilie | Wäert | Conditioun Quell |
Polar Fläch Beräich | 91,6 A2 | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Immobilie | Wäert | Zoustand | Quell |
Kachpunkt | 452,0 ± 55,0 °C | Press: 760 Torr | (1) ACD |
Enthalpie vun der Verdampfung | 82,04±6,0 kJ/mol | Press: 760 Torr | (1) ACD |
Flash Point | 227,2±31,5 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13 C NMR