C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

hua

C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

Mōhiohio Taketake:


Taipitopito Hua

Tohu Hua

Ngā āhuatanga ā-tinana

Nga Ahuatanga Tinana Matua Uara Tikanga
Taumaha Molecular 528.55 -
Ira Whakarewa (Whakamatau) 129.5-130 °C -
Ira Kohua (I Matapaetia) 688.2±65.0 °C Perehi: 760 Torr
Kiato (I Matapaetia) 1.35±0.1 g/cm3 Te Mahana: 20 °C;Perehi: 760 Torr
pKa (I Matapaetia) 12.51±0.40 Te Mahana Waiwawa Nui: 25 °C

Ētahi atu Ingoa me nga Kaitohu

MATE O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
NGĀ ATA ISOMER C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H] )(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36- 2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17, 24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
Kī InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ētahi atu Ingoa mō tēnei Matū
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-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-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -

tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)

Ngā Āhuatanga Whakamātautau

Nga rawa e waatea ana
Ngawha

Ngawha

Taonga Uara Tikanga Puna
Te Whakarewarewa 129.5-130 °C (1) CAS

(1) Szlenkier, Maurycy;Nucleosides, Nucleotides & Nucleic acids, (2016), 35(8), 410-425, CAplus

Spectra Whakamatau

Kei te waatea te Spectra
1H NMR
13C NMR
IR
Mass

Nga Taonga Matapae

Nga rawa e waatea ana
Koiora
Te matū
Kiato
Lipinski
Hanganga e Pa ana
Ngawha

Koiora

Taonga Uara Tikanga Puna
Tauwehe Bioconcentration 1360 pH 1;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 2;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 3;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 4;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 5;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 6;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 7;Te Mahana: 25 °C (1) ACD

 

Taonga Uara Tikanga Puna
Tauwehe Bioconcentration 1360 pH 8;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1360 pH 9;Te Mahana: 25 °C (1) ACD
Tauwehe Bioconcentration 1350 pH 10;Te Mahana: 25 °C (1) ACD

 (1) I tatauhia ma te whakamahi i te Whanaketanga Matū Ake (ACD/Labs) Pūmanawa V11.02 (© 1994-2023 ACD/Labs)

Te matū

Taonga Uara Tikanga Puna
Koc 6080 pH 1;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 2;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 3;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 4;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 5;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 6;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 7;Te Mahana: 25 °C (1) ACD
Koc 6080 pH 8;Te Mahana: 25 °C (1) ACD
Koc 6070 pH 9;Te Mahana: 25 °C (1) ACD
Koc 6060 pH 10;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 1;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 2;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 3;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 4;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 5;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 6;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 7;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 8;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 9;Te Mahana: 25 °C (1) ACD
rangitakiD 4.42 pH 10;Te Mahana: 25 °C (1) ACD
rangitakiP 4.424±0.618 Te Mahana: 25 °C (1) ACD
Te Wairewa o roto 5.8 x 10-4 g/L Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 1;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 2;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 3;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 4;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 5;Te Mahana: 25 °C (1) ACD

 

Taonga Uara Tikanga Puna
Wairewa Papatipu 5.8 x 10-4 g/L pH 6;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 7;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 8;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 9;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L pH 10;Te Mahana: 25 °C (1) ACD
Wairewa Papatipu 5.8 x 10-4 g/L Te Wai Whakakore pH 7.00;Te Mahana: 25 °C (1) ACD
Molar Intrinsic Solubility 1.1 x 10-6 mol/L Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 1;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 2;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 3;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 4;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 5;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 6;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 7;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 8;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 9;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L pH 10;Te Mahana: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6 mol/L Te Wai Whakakore pH 7.00;Te Mahana: 25 °C (1) ACD
Taumaha Molecular 528.55
pKa 12.51±0.40 Te Mahana Waiwawa Nui: 25 °C (1) ACD
pKa -4.70±0.60 Te Mahana Matua: 25 °C (1) ACD
Pehenga Kohu 6.91 x 10-20 Torr Te Mahana: 25 °C (1) ACD

 (1) I tatauhia ma te whakamahi i te Whanaketanga Matū Ake (ACD/Labs) Pūmanawa V11.02 (© 1994-2023 ACD/Labs)

Kiato

Taonga Uara Tikanga Puna
Kiato 1.35±0.1 g/cm3 Te Mahana: 20 °C;Perehi: 760 Torr (1) ACD
Rōrahi Moara 389.8±7.0 cm3/mol Te Mahana: 20 °C;Perehi: 760 Torr (1) ACD

(1) I tatauhia ma te whakamahi i te Whanaketanga Matū Ake (ACD/Labs) Pūmanawa V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Taonga Uara Tikanga Puna
Nga here e taea te huri noa 9 (1) ACD

 

Taonga Uara Tikanga Puna
H Nga Kaiwhiwhi 9 (1) ACD
H Nga Kaituku 1 (1) ACD
H Tapeke Kaituku/Kaiwhiwhi 10 (1) ACD
rangitakiP 4.424±0.618 Te Mahana: 25 °C (1) ACD
Taumaha Molecular 528.55

 (1) I tatauhia ma te whakamahi i te Whanaketanga Matū Ake (ACD/Labs) Pūmanawa V11.02 (© 1994-2023 ACD/Labs)

Hanganga e Pa ana

Taonga Uara

Tikanga

Puna
Rohe Mata Polar 99.1 A2 (1) ACD

(1) I tatauhia ma te whakamahi i te Whanaketanga Matū Ake (ACD/Labs) Pūmanawa V11.02 (© 1994-2023 ACD/Labs)

Ngawha

Taonga Uara Tikanga Puna
Kohuatanga 688.2±65.0 °C Perehi: 760 Torr (1) ACD
Enthalpy of Vaporization 105.96±3.0 kJ/mol Perehi: 760 Torr (1) ACD
Tohu Kohiko 370.0±34.3 °C (1) ACD

(1) I tatauhia ma te whakamahi i te Whanaketanga Matū Ake (ACD/Labs) Pūmanawa V11.02 (© 1994-2023 ACD/Labs)

Tohua Matapae

Kei te waatea te Spectra
1H NMR
13C NMR


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