Home Products 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)- (9CI, ACI)
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)- (9CI, ACI)
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CAS Registry Number 22423-26-3 Key Physical Properties Value Condition Molecular Weight 240.21 - Melting Point (Experimental) 218 °C Solvent: Ethanol; Isopropanol Boiling Point (Predicted) 452.0±55.0 °C Press: 760 Torr Density (Predicted) 1.88±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr pKa (Predicted) 12.56±0.60 Most Acidic Temp: 25 °C
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO Isomeric 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 Other Names for this Substance (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-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI); 6H -Furo [2′,3′:4,5]oxazolo[3,2-a ]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R -(2α,3β,3aβ,9aβ)]- (ZCI); 11: PN: US20040014699 PAGE: 18 claimed DNA; 12: PN: US20040005565 PAGE: 17- 22 claimed DNA; 12: PN: US20040005570 PAGE: 18 claimed DNA; 12: PN: US20040006029 PAGE: 21 claimed DNA; 12: PN: US20040014051 PAGE: 21 claimed DNA; 1: PN: WO20050 06958 PAGE: 59 claimed DNA; 2,2′ -Anhydro(1- β -D-arabinofuranosyl)- 5-methyluracil; 3: PN: WO2005007825 PAGE: 59 claimed DNA; 84: PN: US20040005707 PAGE: 18 claimed DNA; 9: PN: US20040014048 PAGE: 19 claimed DNA; 9: PN: US20040014049 PAGE: 19 claimed DNA; O 2,2′ -Anhydro-5-methyluridine; O2,2′ -Anhydro-5-methyluridine; TK 112690Properties available Thermal Property Value Condition Source Melting Point 240-242 °C (1) CAS Melting Point 218 °C Solvent: Ethanol; Isopropanol (2) CAS Melting Point See Full Text (3) CAS Melting Point See Full Text (4) CAS
(1) Oliveira, Maralise P.; Journal of the Brazilian Chemical Society, (2015), 26(4), 816-821, CAplus (2) Takatsuki, Ken-ichi; Nucleosides, Nucleotides & Nucleic Acids, (2006), 25(7), 719-734, CAplus (3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus (4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplusSpectra availabl 1 H NMR 13 C NMR Hetero NMR Mass Properties available Biological Chemical Density Lipinski Structure Related Thermal Property Value Condition Source Bioconcentration Factor 1.0 pH 1; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 2; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 3; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 4; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 5; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 6; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 7; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 8; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 9; Temp: 25 °C (1) ACD Bioconcentration Factor 1.0 pH 10; Temp: 25 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source 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
Property Value Condition Source logP -0.491±0.556 Temp: 25 °C (1) ACD Mass Intrinsic Solubility 3.1 g/L Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 1; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 2; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 3; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 4; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 5; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 6; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 7; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 8; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 9; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L pH 10; Temp: 25 °C (1) ACD Mass Solubility 3.1 g/L Unbuffered Water pH 6.94; Temp: 25 °C (1) ACD Molar Intrinsic Solubility 0.013 mol/L Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 1; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 2; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 3; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 4; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 5; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 6; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 7; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 8; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 9; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L pH 10; Temp: 25 °C (1) ACD Molar Solubility 0.013 mol/L Unbuffered Water pH 6.94; Temp: 25 °C (1) ACD Molecular Weight 240.21 pKa 12.56±0.60 Most Acidic Temp: 25 °C (1) ACD pKa -4.36±0.60 Most Basic Temp: 25 °C (1) ACD Vapor Pressure 4.54 x 10-10 Torr Temp: 25 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Density 1.88±0.1 g/cm3 Temp: 20 °C; Press: 760 Torr (1) ACD Molar Volume 127.5±7.0 cm3/mol Temp: 20 °C; Press: 760 Torr (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Freely Rotatable Bonds 3 (1) ACD H Acceptors 7 (1) ACD H Donors 2 (1) ACD H Donor/Acceptor Sum 9 (1) ACD logP -0.491±0.556 Temp: 25 °C (1) ACD Molecular Weight 240.21
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Polar Surface Area 91.6 A2 (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Boiling Point 452.0±55.0 °C Press: 760 Torr (1) ACD Enthalpy of Vaporization 82.04±6.0 kJ/mol Press: 760 Torr (1) ACD Flash Point 227.2±31.5 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)Spectra available ⁿ 1 H NMR 13 C NMR
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