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)-(9

produkto

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)-(9

Pangunahing impormasyon:


Detalye ng produkto

Mga tag ng produkto

Detalye ng sangkap

Numero ng rehistro ng CAS

22423-26-3

Mga pangunahing katangian ng pisikal Halaga Kundisyon
Molekular na timbang 240.21 -
Natutunaw na punto (eksperimentong) 218 ° C. Solvent: Ethanol; Isopropanol
Boiling point (hinulaang) 452.0 ± 55.0 ° C. Pindutin: 760 Torr
Density (hinulaang) 1.88 ± 0.1 g/cm3 Temp: 20 ° C; Pindutin: 760 Torr
pka (hinulaang) 12.56 ± 0.60 Karamihan sa acidic temp: 25 ° C.

Iba pang mga pangalan at pagkakakilanlan

Canonical smiles

O = C1n = C2OC3C (O) C (OC3N2C = C1C) CO

Ngumiti si Isomeric

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 iba pang mga pangalan para sa sangkap na ito

(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 Pahina: 18 Inangkin ang DNA; 12: PN: US20040005565 Pahina: 17- 22 inaangkin ang DNA; 12: PN: US20040005570 Pahina: 18 Inangkin ang DNA; 12: PN: US20040006029 Pahina: 21 inaangkin ang DNA; 12: PN: US20040014051 Pahina: 21 inaangkin ang DNA; 1: PN: WO20050 06958 Pahina: 59 inaangkin ang DNA; 2,2 ′ -anhydro (1- β -d-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 Pahina: 59 inaangkin ang DNA; 84: PN: US20040005707 Pahina: 18 inaangkin ang DNA; 9: PN: US20040014048 Pahina: 19 inaangkin ang DNA; 9: PN: US20040014049 Pahina: 19

inaangkin ang DNA;O2,2 ′ -anhydro-5-methyluridine; O2,2 ′ -anhydro-5-methyluridine; TK 112690

Mga pang -eksperimentong katangian

Magagamit ang mga pag -aari
Thermal

Thermal

Ari -arian Halaga Kundisyon Pinagmulan
Natutunaw na punto 240-242 ° C. (1) Cas
Natutunaw na punto 218 ° C. Solvent: Ethanol; Isopropanol (2) Cas
Natutunaw na punto Tingnan ang buong teksto (3) Cas
Natutunaw na punto Tingnan ang buong teksto (4) Cas

(1) Oliveira, Maralise P.; Journal ng 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

Eksperimentong spectra

Spectra availabl
1 h nmr
13 C NMR
Hetero nmr
Mass

Hinulaang mga pag -aari

Magagamit ang mga pag -aari
Biological
Kemikal
Density
Lipinski
May kaugnayan sa istraktura
Thermal

Biological

Ari -arian Halaga Kundisyon Pinagmulan
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) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)

Kemikal

Ari -arian Halaga Kundisyon Pinagmulan
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

 

Ari -arian Halaga Kundisyon Pinagmulan
Logp -0.491 ± 0.556 Temp: 25 ° C. (1) ACD
Mass intrinsic solubility 3.1 g/l Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l pH 1; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 2; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 3; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 4; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 5; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 6; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 7; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 8; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 9; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Ph 10; Temp: 25 ° C. (1) ACD
Solubility ng Mass 3.1 g/l Hindi nabubuong tubig 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 Hindi nabubuong tubig pH 6.94; Temp: 25 ° C. (1) ACD
Molekular na timbang 240.21    
PKA 12.56 ± 0.60 Karamihan sa acidic temp: 25 ° C. (1) ACD
PKA -4.36 ± 0.60 Karamihan sa mga pangunahing temp: 25 ° C. (1) ACD
Presyon ng singaw 4.54 x 10-10 Torr Temp: 25 ° C. (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)

Ari -arian Halaga Kundisyon Pinagmulan
Density 1.88 ± 0.1 g/cm3 Temp: 20 ° C; Pindutin: 760 Torr (1) ACD
Dami ng molar 127.5 ± 7.0 cm3/mol Temp: 20 ° C; Pindutin: 760 Torr (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ari -arian Halaga Kundisyon Pinagmulan
Malayang rotatable bond 3   (1) ACD
H Mga Tanggap 7   (1) ACD
H donor 2   (1) ACD
H Donor/Acceptor Sum 9   (1) ACD
Logp -0.491 ± 0.556 Temp: 25 ° C. (1) ACD
Molekular na timbang 240.21    

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)

May kaugnayan sa istraktura

Ari -arian Halaga Mapagkukunan ng kondisyon
Polar Surface Area 91.6 A2 (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)

Thermal

Ari -arian Halaga Kundisyon Pinagmulan
Boiling point 452.0 ± 55.0 ° C. Pindutin: 760 Torr (1) ACD
Enthalpy ng singaw 82.04 ± 6.0 kJ/mol Pindutin: 760 Torr (1) ACD
Flash point 227.2 ± 31.5 ° C.   (1) ACD

(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)

Hinulaang spectra

Magagamit ang spectra ⁿ
1 h nmr
13 C NMR


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