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)
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; O2,2′ -Anhydro-5-methyluridine; O2,2′ -Anhydro-5-methyluridine; TK 112690
Properties 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, CAplus
Spectra 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