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 Registry Number
22423-26-3
Key Physical Properties | Wearde | Betingst |
Molekulêr gewicht | 240.21 | - |
Smeltpunt (eksperiminteel) | 218 °C | Oplosmiddel: Etanol; Isopropanol |
Kookpunt (foarsein) | 452,0±55,0 °C | Druk: 760 Torr |
Tichtheid (foarsein) | 1,88±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
pKa (foarsein) | 12,56±0,60 | Meast soere Temp: 25 °C |
Canonical SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
Isomere 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 Key
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Oare nammen foar dizze stof
(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-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6Cl, 7Cl, 8Cl); 6H- Fjoer
[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 opeaske DNA; 12: PN: US20040005565 PAGE: 17- 22 opeaske DNA; 12: PN: US20040005570 PAGE: 18 opeaske DNA; 12: PN: US20040006029 PAGE: 21 opeaske DNA; 12: PN: US20040014051 PAGE: 21 opeaske DNA; 1: PN: WO20050 06958 PAGE: 59 opeaske DNA; 2,2'-Anhydro(1-β-D-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 PAGE: 59 opeaske DNA; 84: PN: US20040005707 PAGE: 18 opeaske DNA; 9: PN: US20040014048 PAGE: 19 opeaske DNA; 9: PN: US20040014049 PAGE: 19
bewearde DNA;O2,2'-Anhydro-5-methyluridine; O2,2'-Anhydro-5-methyluridine; TK 112690
Eigenskippen beskikber
Thermal
Besit | Wearde | Betingst | Boarne |
Smeltpunt | 240-242 °C | (1) CAS | |
Smeltpunt | 218 °C | Oplosmiddel: Etanol; Isopropanol | (2) CAS |
Smeltpunt | Sjoch folsleine tekst | (3) CAS | |
Smeltpunt | Sjoch folsleine tekst | (4) CAS |
(1) Oliveira, Maralise P.; Journal of the Brazilian Chemical Society, (2015), 26(4), 816-821, CAplus
(2) Takatsuki, Ken-ichi; Nucleosiden, Nucleotides & Nucleic Acids, (2006), 25(7), 719-734, CAplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus
Spektra beskikber
1H NMR
13C NMR
Hetero NMR
Mis
Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
Thermal
Besit | Wearde | Betingst | Boarne |
Biokonsintraasjefaktor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst | Boarne |
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 |
Besit | Wearde | Betingst | Boarne |
logP | -0.491±0.556 | Temp: 25 °C | (1) ACD |
Mass Intrinsic Solubility | 3,1 g/L | Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 1; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 2; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 3; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 4; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 5; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 6; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 7; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 8; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 9; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | pH 10; Temp: 25 °C | (1) ACD |
Massasolubiliteit | 3,1 g/L | Unbuffered wetter pH 6,94; Temp: 25 °C | (1) ACD |
Molêre yntrinsike oplosberens | 0,013 mol/L | Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 1; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 2; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 3; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 4; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 5; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 6; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 7; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 8; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 9; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 10; Temp: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | Unbuffered wetter pH 6,94; Temp: 25 °C | (1) ACD |
Molekulêr gewicht | 240.21 | ||
pKa | 12,56±0,60 | Meast soere Temp: 25 °C | (1) ACD |
pKa | -4,36±0,60 | Meast Basic Temp: 25 °C | (1) ACD |
Dampdruk | 4,54 x 10-10 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst | Boarne |
Tichtheid | 1,88±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
Molar Volume | 127,5±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst | Boarne |
Frij draaibare obligaasjes | 3 | (1) ACD | |
H Aksepteurs | 7 | (1) ACD | |
H Donateurs | 2 | (1) ACD | |
H Donor / Akseptor Sum | 9 | (1) ACD | |
logP | -0.491±0.556 | Temp: 25 °C | (1) ACD |
Molekulêr gewicht | 240.21 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst Boarne |
Polar Surface Area | 91.6 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst | Boarne |
Kookpunt | 452,0±55,0 °C | Druk: 760 Torr | (1) ACD |
Entalpy fan ferdamping | 82,04±6,0 kJ/mol | Druk: 760 Torr | (1) ACD |
Flash Point | 227,2±31,5 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR