![C9H10N2O5 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3R,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,3R,3aS,9aR)- (9CI, ACI)
CAS Registréierungsnummer
3736-77-4
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 226,19 | - |
| Schmelzpunkt (Experimentell) | 234-235 °C | - |
| Kachpunkt (virausgesot) | 456,3±55,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 2,01 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 12,55 ± 0,40 | Déi meescht sauer Temperatur: 25 °C |
Kanonesch SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomeric 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 Schlëssel
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Aner Nimm fir dës Substanz
(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-on (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-one, 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′-Anhydrouridin; 2,2′-O-Cyclouridin; NSC 157148; O2,2′ -Anhydrouridin; O2,2′ -Cyclouridin; β-D-2',2-O-Cycloarabinouridin
Eegeschafte verfügbar
Optesch a Streuung
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Optesch Rotatory Power | -19 Grad | Léisungsmëttel: Methanol; λ: 589,3 nm; Temperatur: 26 °C | (1) CAS |
(1) Codington, John F.; Journal vun der American Chemical Society, (1961), 83, 5030-1, CAplus
| Immobilie | Wäert | Zoustand | Quell |
| Schmelzpunkt | 250-253 °C | (1) CAS | |
| Schmelzpunkt | 246 °C | Léisungsmëttel: Ethanol; Isopropanol | (2) CAS |
| Schmelzpunkt | 242-245 °C | (3) CAS | |
| Schmelzpunkt | 242-243 °C | (4) CAS | |
| Schmelzpunkt | 236-238 °C (Decomp.) | (5) CAS | |
| Schmelzpunkt | 234 °C | (6) CAS | |
| Schmelzpunkt | 234-235 °C | (7) CAS | |
| Schmelzpunkt | 233-234 °C (Decomp.) | Léisungsmëttel: Methanol | (8) CAS |
| Schmelzpunkt | Gesinn Voll Text | (9) CAS |
(1) Lin, Kun-I.; Journal of the Chinese Chemical Society (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus
(2) Takatsuki, Ken-ichi; Nukleosiden, Nukleotiden & Nukleinsäuren, (2006), 25(7), 719-734, CAplus
(3) Wnuk, Stanislaw F.; Journal of Organic Chemistry, (2002), 67(6), 1816-1819, CAplus
(4) Szlenkier, Maurycy; Nukleosiden, Nukleotiden & Nukleinsäuren, (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) Braun, DM; Journal vun der Chemeschen Society, (1958), 3035-8, CAplus
(8) Li, Heting; Synthetic Communications, (2006), 36(14), 1933-1940, CAplus
(9) Codington, John F.; Journal vun der American Chemical Society, (1961), 83, 5030-1, CAplus
Spektrum verfügbar
1H NMR
13 C NMR
IR
Spektrum verfügbar
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 | 7.66 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 7.66 | pH 8; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 7.66 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 7.64 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | -0,91 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,906±0,555 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 4,7 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 g/l | Unbuffered Waasser pH 6,91; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 0,021 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 0,021 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,021 mol/l | Unbuffered Waasser pH 6,91; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 226,19 | ||
| pKa | 12,55 ± 0,40 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -4,68±0,60 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
| Damp Drock | 3,04 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 | 2,01 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 112,3 ± 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 | -0,906±0,555 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 226,19 |
(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 | 456,3±55,0 °C | Press: 760 Torr | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Enthalpie vun der Verdampfung | 82,62±6,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 229,8±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
| Code Hazard Statement Quell | |
| H302 schiedlech beim Schlucken | Europäesch Chemesch Agentur (ECHA) Klassifikatioun a Label Inventaire - Notifizéiert Klassifikatioun an Etikettéierung - meescht üblech Notifikatiounen, European Chemical Agency (ECHA) Klassifikatioun & Etikettéieren Inventar - Notifizéiert Klassifikatioun an Etikettéieren - déi seriöst Notifikatiounen |
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![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)](https://cdn.globalso.com/nvchem/C10H12N2O5-6H-Furo-300x300.jpg)
