C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-imwe, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- 7-methyl-, (2R,3 R,3aS,9aR)- (9CI, ACI)

chigadzirwa

C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-imwe, 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

Details Detail

CAS Registry Nhamba

22423-26-3

Zvinhu Zvinokosha Zvemuviri Value Condition
Molecular Weight 240.21 -
Melting Point (Yekuedza) 218 °C Solvent: Ethanol;Isopropanol
Boiling Poindi (Yakafanotaurwa) 452.0±55.0 °C Dhinda: 760 Torr
Density (zvakafanotaurwa) 1.88±0.1 g/cm3 Tembiricha: 20 °C;Dhinda: 760 Torr
pKa (Zvakafanotaurwa) 12.56±0.60 Yakanyanya Acid Temp: 25 °C

Mamwe Mazita Nezviziviso

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 Mamwe Mazita eChinhu ichi

(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 PEJI: 18 inonzi DNA;12: PN: US20040005565 PEJI: 17- 22 inonzi DNA;12: PN: US20040005570 PEJI: 18 inonzi DNA;12: PN: US20040006029 PEJI: 21 inonzi DNA;12: PN: US20040014051 PEJI: 21 inonzi DNA;1: PN: WO20050 06958 PEJI: 59 inonzi DNA;2,2′ -Anhydro(1- β -D-arabinofuranosyl)- 5-methyluracil;3: PN: WO2005007825 PEJI: 59 inonzi DNA;84: PN: US20040005707 PEJI: 18 inonzi DNA;9: PN: US20040014048 PEJI: 19 inonzi DNA;9: PN: US20040014049 PEJI: 19

inonzi DNA;O2,2′ -Anhydro-5-methyluridine;O2,2′ -Anhydro-5-methyluridine;TK 112690

Experimental Properties

Properties iripo
Thermal

Thermal

Property Value Condition Source
Melting Point 240-242 °C (1) CAS
Melting Point 218 °C Solvent: Ethanol;Isopropanol (2) CAS
Melting Point Ona Rugwaro Rwakazara (3) CAS
Melting Point Ona Rugwaro Rwakazara (4) CAS

(1) Oliveira, Maralise P.;Chinyorwa cheBrazilian Chemical Society, (2015), 26(4), 816-821, CAplus

(2) Takatsuki, Ken-ichi;Nucleosides, Nucleotides & Nucleic Acids, (2006), 25(7), 719-734, CAplus

(3) Manoharani, Mutiya;US20030088079, A1, 2003, CAPlus

(4) Miraglia, Loren J.;WO2003048315, A2, 2003, CAPlus

Experimental Spectra

Spectra inowanikwa
1 H NMR
13 C NMR
Hetero NMR
Misa

Predicted Properties

Properties iripo
Biological
Chemical
Density
Lipinski
Chimiro Chinoenderana
Thermal

Biological

Property Value Condition Source
Bioconcentration Factor 1.0 pH 1;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 2;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 3;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 4;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 5;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 6;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 7;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 8;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 9;Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 10;Tembiricha: 25 °C (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Property Value Condition Source
Koc 12.9 pH 1;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 2;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 3;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 4;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 5;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 6;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 7;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 8;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 9;Tembiricha: 25 °C (1) ACD
Koc 12.9 pH 10;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 1;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 2;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 3;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 4;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 5;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 6;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 7;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 8;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 9;Tembiricha: 25 °C (1) ACD
logD -0.49 pH 10;Tembiricha: 25 °C (1) ACD

 

Property Value Condition Source
logP -0.491±0.556 Tembiricha: 25 °C (1) ACD
Mass Intrinsic Solubility 3.1 g/L Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 1;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 2;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 3;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 4;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 5;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 6;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 7;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 8;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 9;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L pH 10;Tembiricha: 25 °C (1) ACD
Mass Solubility 3.1 g/L Unbuffered Mvura pH 6.94;Tembiricha: 25 °C (1) ACD
Molar Intrinsic Solubility 0.013 mol/L Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 1;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 2;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 3;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 4;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 5;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 6;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 7;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 8;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 9;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L pH 10;Tembiricha: 25 °C (1) ACD
Molar Solubility 0.013 mol/L Unbuffered Mvura pH 6.94;Tembiricha: 25 °C (1) ACD
Molecular Weight 240.21    
pKa 12.56±0.60 Yakanyanya Acid Temp: 25 °C (1) ACD
pKa -4.36±0.60 Yakanyanya Basic Temp: 25 °C (1) ACD
Vapor Pressure 4.54 x 10-10 Torr Tembiricha: 25 °C (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Property Value Condition Source
Density 1.88±0.1 g/cm3 Tembiricha: 20 °C;Dhinda: 760 Torr (1) ACD
Molar Volume 127.5±7.0 cm3/mol Tembiricha: 20 °C;Dhinda: 760 Torr (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Value Condition Source
Zvakasununguka Zvisungo Zvinotenderera 3   (1) ACD
H Vagamuchiri 7   (1) ACD
H Vanopa 2   (1) ACD
H Donor/Acceptor Sum 9   (1) ACD
logP -0.491±0.556 Tembiricha: 25 °C (1) ACD
Molecular Weight 240.21    

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chimiro Chinoenderana

Property Value Condition Source
Nzvimbo yePolar Surface 91.6 A2 (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Thermal

Property Value Condition Source
Boiling Point 452.0±55.0 °C Dhinda: 760 Torr (1) ACD
Enthalpy yeVaporization 82.04±6.0 kJ/mol Dhinda: 760 Torr (1) ACD
Flash Point 227.2±31.5 °C   (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra iripo ⁿ
1 H NMR
13 C NMR


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