![C9H10N2O5 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3 R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C9H10N2O5 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3 R,3aS,9aR)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C9H10N2O5-6H-Furo.png)
C9H10N2O5 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3 R,3aS,9aR)- (9CI, ACI)
CAS Registry Number
3736-77-4
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 226.19 | - |
| Smeltpunt (eksperiminteel) | 234-235 °C | - |
| Kookpunt (foarsein) | 456,3±55,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 2,01±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 12,55±0,40 | Meast soere Temp: 25 °C |
Canonical SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomere SMILES
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C=C3)(O[C@@H]1CO)[H])[H]
InChI
InChI= 1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4, 6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
InChI Key
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Oare nammen foar dizze stof
(2R,3R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-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)- (6CI) , 7CI); 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, [ 2R-(2α,3β,3aβ,9aβ)]- (ZCI); 6H-Furo[2',3':4,5]oxazolo[3,2-a]
pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer (8CI); 2,2'-Anhydro(1-β-D-arabinofuranosyl)uracil; 2,2'-Anhydro-1-β-D-arabino-furanosyluracil; 2,2'-Anhydro-N1-(β-D-arabinofuranosyl)uracil; 2,2'-Anhydrouridine; 2,2'-O-Cyclouridine; NSC 157148; O2,2′ -Anhydrouridine; O2,2′ -Cyclouridine; β-D-2',2-O-Cycloarabinouridine
Eigenskippen beskikber
Optysk en ferstruit
Thermal
| Besit | Wearde | Betingst | Boarne |
| Optical Rotatory Power | -19 graden | Oplosmiddel: methanol; λ: 589,3 nm; Temp: 26 °C | (1) CAS |
(1) Codington, John F.; Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
| Besit | Wearde | Betingst | Boarne |
| Smeltpunt | 250-253 °C | (1) CAS | |
| Smeltpunt | 246 °C | Oplosmiddel: Etanol; Isopropanol | (2) CAS |
| Smeltpunt | 242-245 °C | (3) CAS | |
| Smeltpunt | 242-243 °C | (4) CAS | |
| Smeltpunt | 236-238 °C (dekompj.) | (5) CAS | |
| Smeltpunt | 234 °C | (6) CAS | |
| Smeltpunt | 234-235 °C | (7) CAS | |
| Smeltpunt | 233-234 °C (dekompj.) | Oplosmiddel: methanol | (8) CAS |
| Smeltpunt | Sjoch folsleine tekst | (9) CAS |
(1) Lin, Kun-I.; Journal of the Chinese Chemical Society (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus
(2) Takatsuki, Ken-ichi; Nucleosiden, Nucleotides & Nucleic Acids, (2006), 25(7), 719-734, CAplus
(3) Wnuk, Stanislaw F.; Journal of Organic Chemistry, (2002), 67(6), 1816-1819, CAplus
(4) Szlenkier, Maurycy; Nucleosiden, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus
(5) Marumoto, Ryuji; Takeda Kenkyusho Nenpo, (1967), 26, 21-3, CAplus
(6) Krizmanic, Irena; Tetrahedron, (2003), 59(23), 4047-4057, CAplus
(7) Brún, DM; Journal of the Chemical Society, (1958), 3035-8, CAplus
(8) Li, Heting; Synthetic Communications, (2006), 36(14), 1933-1940, CAplus
(9) Codington, John F.; Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
Spectra beskikber
1H NMR
13C NMR
IR
Spectra beskikber
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 | 7.66 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 7.66 | pH 8; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 7.66 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 7.64 | pH 10; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 3; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 4; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 5; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 6; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 7; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -0.91 | pH 10; Temp: 25 °C | (1) ACD |
| logP | -0.906±0.555 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4,7 g/l | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | pH 10; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,7 g/l | Unbuffered wetter pH 6,91; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 0,021 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 0,021 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,021 mol/L | Unbuffered wetter pH 6,91; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 226.19 | ||
| pKa | 12,55±0,40 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -4,68±0,60 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 3,04 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 | 2,01±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 112,3±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 | -0.906±0.555 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 226.19 |
(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 | 456,3±55,0 °C | Druk: 760 Torr | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Entalpy fan ferdamping | 82,62±6,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 229,8±31,5 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Code Hazard Statement Boarne | |
| H302 Skealik by ynslikken | European Chemical Agency (ECHA) Klassifikaasje en Labeling Ynventarisaasje - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Ynventarisaasje fan klassifikaasje en etikettering - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
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