![C9H10N2O5 6H-Furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-a] Pyrimidin-6-ON, 2,3,3a, 9a-tetrah ydro-3-3-hydroxy-2- (hydroxymethyl)-, (2r, 3 r, 3aR)-(9CI, Aci)-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-one, 2,3,3a,9a-tetrah ydro-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-tetrah ydro-3-3-hydroxy-2- (hydroxymethyl)-, (2r, 3 r, 3aR)-(9CI, Aci)-Aci)
CAS -registernummer
3736-77-4
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 226.19 | - |
| Smeltpunt (experimenteel) | 234-235 ° C | - |
| Kookpunt (voorspeld) | 456,3 ± 55,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 2,01 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 12,55 ± 0,40 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
O = C1N = C2OC3C (O) C (OC3N2C = C1) CO
Isomere glimlach
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 sleutel
Uugitdaswnoagg-ccxzuqqusa-n
13 andere namen voor deze stof
(2R, 3 R, 3AS, 9ar) -2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -6H-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidine-6-one (ACI); 6H-Furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-A] pyrimidine-6-on, 2,3,3a, 9A-tetrahydro-3-hydroxy-2- (hydroxymethyl)-(6CI, 7CI); 6h-furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-a] pyrimidine-6-ON, 2,3,3a, 9a-tetrahydro-3-3-hydroxy-2- (hydroxymethyl)-,, [2r- (2R- (2R- (2R- (2R- (2a, 3Aβ, 9Aβ)]-(ZCI); 6H-Furo [2 ′, 3 ′: 4,5] Oxazolo [3,2-a]
pyrimidine-6-one, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl)-, stereoisomeer (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
Eigenschappen beschikbaar
Optisch en verstrooiend
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Optisch rotatiekracht | -19 deg | 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
| Eigendom | Waarde | Voorwaarde | Bron |
| Smeltpunt | 250-253 ° C | (1) CAS | |
| Smeltpunt | 246 ° C | Oplosmiddel: ethanol; Isopropanol | (2) CAS |
| Smeltpunt | 242-245 ° C | (3) CAS | |
| Smeltpunt | 242-243 ° C | (4) CAS | |
| Smeltpunt | 236-238 ° C (decomp) | (5) CAS | |
| Smeltpunt | 234 ° C | (6) CAS | |
| Smeltpunt | 234-235 ° C | (7) CAS | |
| Smeltpunt | 233-234 ° C (decomp) | Oplosmiddel: methanol | (8) CAS |
| Smeltpunt | Zie volledige 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, nucleotiden en nucleïnezuren, (2006), 25 (7), 719-734, caplus
(3) WNUK, Stanislaw F.; Journal of Organic Chemistry, (2002), 67 (6), 1816-1819, Caplus
(4) Szlenkier, Maurycy; Nucleosiden, nucleotiden en nucleïnezuren, (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) Brown, 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 beschikbaar
1 H NMR
13 c nmr
IR
Spectra beschikbaar
Massa
Eigenschappen beschikbaar
Biologisch
Chemisch
Dikte
Lipinski
Structuur gerelateerd
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| 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 |
| Eigendom | Waarde | Voorwaarde | Bron |
| 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 |
| Massale intrinsieke oplosbaarheid | 4.7 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.7 g/l | Ongebufferde water pH 6,91; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 0,021 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 0,021 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | Ongebufferde water pH 6,91; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 226.19 | ||
| pka | 12,55 ± 0,40 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -4,68 ± 0,60 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 3.04 x 10-10 TORR | Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 2,01 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 112,3 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 3 | (1) ACD | |
| H ACCEPTORS | 7 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 9 | (1) ACD | |
| logp | -0.906 ± 0,555 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 226.19 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Pooloppervlak | 91.6 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Kookpunt | 456,3 ± 55,0 ° C | Press: 760 Torr | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Enthalpie van verdamping | 82,62 ± 6,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 229,8 ± 31,5 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1 H NMR
13 c nmr
| Code Hazard Statement Bron | |
| H302 schadelijk indien ingeslikt | European Chemical Agency (ECHA) Classificatie en labeling Inventaris - aangemelde classificatie en labeling - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie- en labelingsinventaris - Meldde classificatie en labeling - De meest ernstige meldingen |
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![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)-9Ar, 9CI, Aci)](https://cdn.globalso.com/nvchem/C10H12N2O5-6H-Furo-300x300.jpg)
