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)

produkt

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)

Basis ynformaasje:


Produkt Detail

Produkt Tags

Substance Detail

CAS Registry Number

22423-26-3

Key Physical Properties Wearde Betingst
Molekuul gewicht 240.21 -
Smeltpunt (eksperiminteel) 218 °C Oplosmiddel: Etanol;Isopropanol
Kookpunt (foarsein) 452,0±55,0 °C Druk: 760 Torr
Tichtheid (foarsein) 1,88±0,1 g/cm3 Temp: 20 °C;Druk: 760 Torr
pKa (foarsein) 12,56±0,60 Meast soere Temp: 25 °C

Oare nammen en identifiers

Canonical SMILES

O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO

Isomere 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 Oare nammen foar dizze stof

(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-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6Cl, 7Cl, 8Cl);6H- Fjoer

[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);

11: PN: US20040014699 PAGE: 18 opeaske DNA;12: PN: US20040005565 PAGE: 17- 22 opeaske DNA;12: PN: US20040005570 PAGE: 18 opeaske DNA;12: PN: US20040006029 PAGE: 21 opeaske DNA;12: PN: US20040014051 PAGE: 21 opeaske DNA;1: PN: WO20050 06958 PAGE: 59 opeaske DNA;2,2'-Anhydro(1-β-D-arabinofuranosyl)-5-methyluracil;3: PN: WO2005007825 PAGE: 59 opeaske DNA;84: PN: US20040005707 PAGE: 18 opeaske DNA;9: PN: US20040014048 PAGE: 19 opeaske DNA;9: PN: US20040014049 PAGE: 19

bewearde DNA;O2,2'-Anhydro-5-methyluridine;O2,2'-Anhydro-5-methyluridine;TK 112690

Eksperimintele eigenskippen

Eigenskippen beskikber
Thermal

Thermal

Besit Wearde Betingst Boarne
Smeltpunt 240-242 °C (1) CAS
Smeltpunt 218 °C Oplosmiddel: Etanol;Isopropanol (2) CAS
Smeltpunt Sjoch folsleine tekst (3) CAS
Smeltpunt Sjoch folsleine tekst (4) CAS

(1) Oliveira, Maralise P.;Journal of the Brazilian Chemical Society, (2015), 26(4), 816-821, CAplus

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

(3) Manoharan, Muthiah;US20030088079, A1, 2003, CAplus

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

Eksperimintele Spectra

Spektra beskikber
1H NMR
13C NMR
Hetero NMR
Mis

Foarsein Eigenskippen

Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
Thermal

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 1.0 pH 1;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 2;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 3;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 4;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 5;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 6;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 7;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 8;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 9;Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 10;Temp: 25 °C (1) ACD

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

Gemysk

Besit Wearde Betingst Boarne
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

 

Besit Wearde Betingst Boarne
logP -0.491±0.556 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 3,1 g/L Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 1;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 2;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 3;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 4;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 5;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 6;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 7;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 8;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 9;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L pH 10;Temp: 25 °C (1) ACD
Massasolubiliteit 3,1 g/L Unbuffered wetter pH 6,94;Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 0,013 mol/L Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 1;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 2;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 3;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 4;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 5;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 6;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 7;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 8;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 9;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 10;Temp: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L Unbuffered wetter pH 6,94;Temp: 25 °C (1) ACD
Molekuul gewicht 240.21    
pKa 12,56±0,60 Meast soere Temp: 25 °C (1) ACD
pKa -4,36±0,60 Meast Basic Temp: 25 °C (1) ACD
Dampdruk 4,54 x 10-10 Torr Temp: 25 °C (1) ACD

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

Besit Wearde Betingst Boarne
Tichtheid 1,88±0,1 g/cm3 Temp: 20 °C;Druk: 760 Torr (1) ACD
Molar Volume 127,5±7,0 cm3/mol Temp: 20 °C;Druk: 760 Torr (1) ACD

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

Lipinski

Besit Wearde Betingst Boarne
Frij draaibare obligaasjes 3   (1) ACD
H Aksepteurs 7   (1) ACD
H Donateurs 2   (1) ACD
H Donor / Akseptor Sum 9   (1) ACD
logP -0.491±0.556 Temp: 25 °C (1) ACD
Molekuul gewicht 240.21    

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

Struktuer Related

Besit Wearde Betingst Boarne
Polar Surface Area 91.6 A2 (1) ACD

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

Thermal

Besit Wearde Betingst Boarne
Kookpunt 452,0±55,0 °C Druk: 760 Torr (1) ACD
Entalpy fan ferdamping 82,04±6,0 kJ/mol Druk: 760 Torr (1) ACD
Flash Point 227,2±31,5 °C   (1) ACD

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

Foarsein Spectra

Spektra beskikber
1H NMR
13C NMR


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