C10H12N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-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]oksazolo[3,2-a]pyrimidine-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)

Basisynformaasje:


Produktdetail

Produktlabels

Detail fan 'e stof

CAS-registraasjenûmer

22423-26-3

Wichtige fysike eigenskippen Wearde Betingst
Molekulêr gewicht 240.21 -
Smeltpunt (eksperiminteel) 218 °C Oplosmiddel: Ethanol; Isopropanol
Siedpunt (foarsein) 452,0 ± 55,0 °C Druk: 760 Torr
Dichtheid (foarsein) 1,88 ± 0,1 g/cm3 Temp: 20 °C; Druk: 760 Torr
pKa (Foarsein) 12.56±0.60 Soerste temperatuer: 25 °C

Oare nammen en identifikaasjes

Kanonike 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]

YnChI

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-kaai

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]pyrimidine-6-on (ACI);

6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidine-6-on, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI); 6H-Furo

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

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

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

Eksperimintele eigenskippen

Beskikbere eigenskippen
Termysk

Termysk

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

(1) Oliveira, Maralise P.; Tydskrift fan 'e Braziliaanske Gemyske Feriening, (2015), 26(4), 816-821, CAplus

(2) Takatsuki, Ken-ichi; Nukleosiden, Nukleotiden & Nukleïnezuren, (2006), 25(7), 719-734, CAplus

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

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

Eksperimintele spektra

Spektra beskikber
1H NMR
13C NMR
Hetero NMR
Mis

Foarseine eigenskippen

Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre
Termysk

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 1.0 pH 1; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 2; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 3; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 4; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 5; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 6; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 7; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 8; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 9; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 10; Temperatuer: 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; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 2; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 3; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 4; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 5; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 6; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 7; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 8; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 9; Temperatuer: 25 °C (1) ACD
Koc 12.9 pH 10; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 1; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 2; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 3; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 4; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 5; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 6; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 7; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 8; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 9; Temperatuer: 25 °C (1) ACD
logD -0.49 pH 10; Temperatuer: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
logP -0.491±0.556 Temperatuer: 25 °C (1) ACD
Massa yntrinsike oplosberens 3,1 g/L Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 1; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 2; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 3; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 4; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 5; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 6; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 7; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 8; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 9; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L pH 10; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 3,1 g/L Unbufferd wetter pH 6.94; Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 0,013 mol/L Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 1; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 2; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 3; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 4; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 5; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 6; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 7; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 8; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 9; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L pH 10; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 0,013 mol/L Unbufferd wetter pH 6.94; Temp: 25 °C (1) ACD
Molekulêr gewicht 240.21    
pKa 12.56±0.60 Soerste temperatuer: 25 °C (1) ACD
pKa -4,36±0,60 Meast basistemperatuer: 25 °C (1) ACD
Dampdruk 4,54 x 10-10 Torr Temperatuer: 25 °C (1) ACD

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

Besit Wearde Betingst Boarne
Dichtheid 1,88 ± 0,1 g/cm3 Temp: 20 °C; Druk: 760 Torr (1) ACD
Molêr folume 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 rotearbere obligaasjes 3   (1) ACD
H-akseptors 7   (1) ACD
H Donateurs 2   (1) ACD
H Donor/Akseptor Som 9   (1) ACD
logP -0.491±0.556 Temperatuer: 25 °C (1) ACD
Molekulêr gewicht 240.21    

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

Struktuer relatearre

Besit Wearde Boarne fan 'e tastân
Poaloerflak 91.6 A2 (1) ACD

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

Termysk

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

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

Foarseine spektra

Spektra beskikber ⁿ
1H NMR
13C NMR


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