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)

product

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)

Basic Information:


Product Detail

Product Tags

Substance Detail

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

Other Names and Identifiers

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

Experimental Properties

Properties available
Thermal

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

Experimental Spectra

Spectra availabl
1 H NMR
13 C NMR
Hetero NMR
Mass

Predicted Properties

Properties available
Biological
Chemical
Density
Lipinski
Structure Related
Thermal

Biological

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)

Chemical

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)

Lipinski

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)

Structure Related

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)

Thermal

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)

Predicted Spectra

Spectra available ⁿ
1 H NMR
13 C NMR


  • Previous:
  • Next:

  • Write your message here and send it to us