C30H28N2O7 6H-Fúró[2′,3′:4,5]ocsasóló[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsa feinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Príomhairíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 528.55 | - |
| Pointe Leá (Turgnamhach) | 129.5-130 °C | - |
| Fiuchphointe (Tuartha) | 688.2±65.0 °C | Brúigh: 760 Torr |
| Dlús (Tuartha) | 1.35±0.1 g/cm3 | Teocht: 20 °C; Brú: 760 Torr |
| pKa (Tuartha) | 12.51±0.40 | Teocht is Aigéadaí: 25 °C |
AOIBHÍ Canónacha O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isiméireacha 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
Eochair InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ainm Eile don tSubstaint seo
(2R,3R,3aS,9aR)-2-[[Bis(4-meatocsafeinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-6H-furo[2′,3′:4,5]ocsasólo[3,2-a]pirimidín-6-ón (ACI); 6H-Furo[2′,3′:4,5]ocsasólo[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsafeinil)feinilmeatocsa]meitil]-2,3,3a,9a-
teitreahidrea-3-hiodrocsa-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Maoine atá ar fáil |
| Teirmeach |
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Pointe Leá | 129.5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Núicléasídí, Núicléatídí & Aigéid Núicléacha, (2016), 35(8), 410-425, CAplus
| Speictrim atá ar fáil |
| 1H NMR |
| 13C NMR |
| IR |
| Aifreann |
Airíonna Réamh-mheasta
| Maoine atá ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
| Teirmeach |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bith-thiúchana | 1360 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 7; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bith-thiúchana | 1360 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1360 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bith-thiúchana | 1350 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimiceach
| Maoin | Luach | Coinníoll | Foinse |
| Koc | 6080 | pH 1; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 2; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 3; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 4; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 5; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 6; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 7; Teocht: 25 °C | (1) ACD |
| Koc | 6080 | pH 8; Teocht: 25 °C | (1) ACD |
| Koc | 6070 | pH 9; Teocht: 25 °C | (1) ACD |
| Koc | 6060 | pH 10; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 1; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 2; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | 4.42 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | 4.424±0.618 | Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Intreach Mais | 5.8 x 10-4 g/L | Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mais | 5.8 x 10-4 g/L | Uisce Gan Maolán pH 7.00; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Intreach Mhólar | 1.1 x 10-6 móil/L | Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 1; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 2; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 3; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 4; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 5; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 6; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 7; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 8; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 9; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 10; Teocht: 25 °C | (1) ACD |
| Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | Uisce Gan Maolán pH 7.00; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 528.55 | ||
| pKa | 12.51±0.40 | Teocht is Aigéadaí: 25 °C | (1) ACD |
| pKa | -4.70±0.60 | Teocht is Bunúsaí: 25 °C | (1) ACD |
| Brú Gaile | 6.91 x 10-20 Torr | Teocht: 25 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.35±0.1 g/cm3 | Teocht: 20 °C; Brú: 760 Torr | (1) ACD |
| Toirt Mhólach | 389.8±7.0 cm3/mol | Teocht: 20 °C; Brú: 760 Torr | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 9 | (1) ACD | |
| Maoin | Luach | Coinníoll | Foinse |
| Glacadóirí H | 9 | (1) ACD | |
| Deontóirí H | 1 | (1) ACD | |
| Suim an Deontóra/Glacadóra H | 10 | (1) ACD | |
| logP | 4.424±0.618 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 528.55 |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Achar Dromchla Polach | 99.1 A2 | (1) ACD | |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Fiuchphointe | 688.2±65.0 °C | Brúigh: 760 Torr | (1) ACD |
| Eintalpacht Galúcháin | 105.96±3.0 kJ/mol | Brúigh: 760 Torr | (1) ACD |
| Pointe Splanc | 370.0±34.3 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speictrim atá ar fáil
1H NMR
13C NMR
![C30H28N2O7 6H-Fúró[2′,3′:4,5]ocsasóló[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsa feinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Fúró[2′,3′:4,5]ocsasóló[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsa feinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI) Íomhá Réadmhaoin](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
![C30H28N2O7 6H-Fúró[2′,3′:4,5]ocsasóló[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsa feinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo-300x300.jpg)
![C44H49N5O7Si Adenosine, N-beinsóil-5′-O-[bis(4-meatocsafeinil)feinilmeitil]-2′-O-[(1,1-démheitileitile)démheitilsilil]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine-300x300.jpg)

![C17H19N3O6 Tímidín, α-ocsó-α-[(feinilmeitil)aimín]- (ACI)](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine-300x300.png)
![C39H46FN4O8P Úirídín, 5′-O-[bis(4-meatocsaifeinil)feinilmeitil]-2′-dé-ocsai-2′-fluar-, 3′-[2-cianóeitile N,N-bis(1-meitileitile)fosfaraimídít] (ACI)](https://cdn.globalso.com/nvchem/C39H46FN4O8P-Uridine-300x300.png)
![C40H49N4O9P Úirídín, 5′-O-[bis(4-meatocsaifeinil)feinilmeitil]-2′-O-meitil-, 3′ – [2-cianóeitile N,N-bis(1-meitileitile)fosfaraimídít] (ACI)](https://cdn.globalso.com/nvchem/C40H49N4O9P-Uridine-300x300.png)
![C21H21N3O6 Tímidín, α–[(1-naftaléinilmeitil)aimín]-α-ocsó- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)