![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-aon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-aon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Ìomhaigh sònraichte](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-aon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 528.55 | - |
| Rubha leaghaidh (Deuchainneach) | 129.5-130 ° C | - |
| puing ghoil (ri dùil) | 688.2±65.0 °C | Brùth: 760 Torr |
| Dùmhlachd (Ro-innse) | 1.35 ± 0.1 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr |
| pKa (Air a ro-innse) | 12.51±0.40 | Teòthachd as searbhach: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES 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
Iuchrach InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ainmean Eile air son an Fhois so
(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-aon, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -
tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Togalaichean rim faighinn |
| Teirmeach |
Teirmeach
| Seilbh | Luach | Staid | Stòr |
| Rubha leaghaidh | 129.5-130 ° C | (1) CAS | |
(1) Szlenkier, Maurycy;Nucleosides, Nucleotides & Acids Niùclasach, (2016), 35(8), 410-425, CAplus
| Spectra ri fhaighinn |
| 1H NMR |
| 13C NMR |
| IR |
| Aifreann |
Feartan ro-innse
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 1360 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 1360 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1360 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1350 | pH 10;Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Staid | Stòr |
| Còc | 6080 | pH 1;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 2;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 3;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 4;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 5;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 6;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 7;Teòthachd: 25 °C | (1) ACD |
| Còc | 6080 | pH 8;Teòthachd: 25 °C | (1) ACD |
| Còc | 6070 | pH 9;Teòthachd: 25 °C | (1) ACD |
| Còc | 6060 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 1;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 2;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 3;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 4;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 5;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 6;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 7;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 8;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 9;Teòthachd: 25 °C | (1) ACD |
| logD | 4.42 | pH 10;Teòthachd: 25 °C | (1) ACD |
| logP | 4.424±0.618 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 5.8 x 10-4 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.8 x 10-4 g/L | Uisge gun bhuain pH 7.00;Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 1.1 x 10-6 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 1;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 2;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 3;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 4;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 5;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 6;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 7;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 8;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 9;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 10;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | Uisge gun bhuain pH 7.00;Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 528.55 | ||
| pKa | 12.51±0.40 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | -4.70±0.60 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
| Brùthadh vapor | 6.91 x 10-20 Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dùmhlachd
| Seilbh | Luach | Staid | Stòr |
| Dùmhlachd | 1.35 ± 0.1 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
| Meud Molar | 389.8 ± 7.0 cm3 / mol | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 9 | (1) ACD | |
| Seilbh | Luach | Staid | Stòr |
| H Luchd-gabhail | 9 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 10 | (1) ACD | |
| logP | 4.424±0.618 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 528.55 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Raon uachdar Polar | 99.1 A2 | (1) ACD | |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Staid | Stòr |
| Rubha Goil | 688.2±65.0 °C | Brùth: 760 Torr | (1) ACD |
| Enthalpy vaporization | 105.96 ± 3.0 kJ / mol | Brùth: 760 Torr | (1) ACD |
| Flash puing | 370.0±34.3 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1H NMR
13C NMR
![C21H23N3O5 L-Ornithine, N5-(aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy) carbonyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C21H23N3O5-L-Ornithine-300x300.jpg)
![118 Re36H44N2O8Si Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl] -2′-O-[(1,1- dimethylethyl)dimethylsilyl] - (9CI, ACI)](https://cdn.globalso.com/nvchem/118-Re36H44N2O8Si-Uridine-300x300.jpg)
![C42H52N5O9P Cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -O- methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] ( ACI)](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine-300x300.png)
![C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl) amino] - (ACI)](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine-300x300.png)
![C41H51N5O8Si Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI )](https://cdn.globalso.com/nvchem/C41H51N5O8Si-Guanosine-300x300.jpg)