C10H12N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
CAS-registraasjenûmer
22423-26-3
Wichtige fysike eigenskippen | Wearde | Betingst |
Molekulêr gewicht | 240.21 | - |
Smeltpunt (eksperiminteel) | 218 °C | Oplosmiddel: Ethanol; Isopropanol |
Siedpunt (foarsein) | 452,0 ± 55,0 °C | Druk: 760 Torr |
Dichtheid (foarsein) | 1,88 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
pKa (Foarsein) | 12.56±0.60 | Soerste temperatuer: 25 °C |
Kanonike 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]
YnChI
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-kaai
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]pyrimidine-6-on (ACI);
6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidine-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI); 6H-Furo
[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 SIDE: 18 opeaske DNA; 12: PN: US20040005565 SIDE: 17- 22 opeaske DNA; 12: PN: US20040005570 SIDE: 18 opeaske DNA; 12: PN: US20040006029 SIDE: 21 opeaske DNA; 12: PN: US20040014051 SIDE: 21 opeaske DNA; 1: PN: WO20050 06958 SIDE: 59 opeaske DNA; 2,2′-Anhydro(1-β-D-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 SIDE: 59 opeaske DNA; 84: PN: US20040005707 SIDE: 18 opeaske DNA; 9: PN: US20040014048 SIDE: 19 opeaske DNA; 9: PN: US20040014049 SIDE: 19
opeaske DNA;O2,2′-Anhydro-5-methyluridine; O2,2′-Anhydro-5-methyluridine; TK 112690
Beskikbere eigenskippen
Termysk
Besit | Wearde | Betingst | Boarne |
Smeltpunt | 240-242 °C | (1) CAS | |
Smeltpunt | 218 °C | Oplosmiddel: Ethanol; Isopropanol | (2) CAS |
Smeltpunt | Sjoch folsleine tekst | (3) CAS | |
Smeltpunt | Sjoch folsleine tekst | (4) CAS |
(1) Oliveira, Maralise P.; Tydskrift fan 'e Braziliaanske Gemyske Feriening, (2015), 26(4), 816-821, CAplus
(2) Takatsuki, Ken-ichi; Nukleosiden, Nukleotiden & Nukleïnezuren, (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
Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre
Termysk
Besit | Wearde | Betingst | Boarne |
Biokonsintraasjefaktor | 1.0 | pH 1; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 2; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 3; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 4; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 5; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 6; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 7; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 8; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 9; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1.0 | pH 10; Temperatuer: 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; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 2; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 3; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 4; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 5; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 6; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 7; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 8; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 9; Temperatuer: 25 °C | (1) ACD |
Koc | 12.9 | pH 10; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 1; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 2; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 3; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 4; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 5; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 6; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 7; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 8; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 9; Temperatuer: 25 °C | (1) ACD |
logD | -0.49 | pH 10; Temperatuer: 25 °C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
logP | -0.491±0.556 | Temperatuer: 25 °C | (1) ACD |
Massa yntrinsike oplosberens | 3,1 g/L | Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 3,1 g/L | Unbufferd wetter pH 6.94; Temp: 25 °C | (1) ACD |
Molêre yntrinsike oplosberens | 0,013 mol/L | Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 0,013 mol/L | Unbufferd wetter pH 6.94; Temp: 25 °C | (1) ACD |
Molekulêr gewicht | 240.21 | ||
pKa | 12.56±0.60 | Soerste temperatuer: 25 °C | (1) ACD |
pKa | -4,36±0,60 | Meast basistemperatuer: 25 °C | (1) ACD |
Dampdruk | 4,54 x 10-10 Torr | Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst | Boarne |
Dichtheid | 1,88 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
Molêr folume | 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 rotearbere obligaasjes | 3 | (1) ACD | |
H-akseptors | 7 | (1) ACD | |
H Donateurs | 2 | (1) ACD | |
H Donor/Akseptor Som | 9 | (1) ACD | |
logP | -0.491±0.556 | Temperatuer: 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 | Boarne fan 'e tastân |
Poaloerflak | 91.6 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Besit | Wearde | Betingst | Boarne |
Siedpunt | 452,0 ± 55,0 °C | Druk: 760 Torr | (1) ACD |
Enthalpy fan ferdamping | 82,04 ± 6,0 kJ/mol | Druk: 760 Torr | (1) ACD |
Flitspunt | 227,2±31,5 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber ⁿ
1H NMR
13C NMR