![C30H28N2O7 6H- Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-a haon, 2-[[bis(4-methocsa feinil)feanilmethocsa]meitil]-2,3,3a ,9a-teitrihidre-3-hiodrocsa-, (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]pirimidin-6-a haon, 2-[[bis(4-methocsa feinil)feanilmethocsa]meitil]-2,3,3a ,9a-teitrihidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI) Íomhá Réadmhaoin](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H- Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-a haon, 2-[[bis(4-methocsa feinil)feanilmethocsa]meitil]-2,3,3a ,9a-teitrihidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 528.55 | - |
| Leáphointe (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; Brúigh: 760 Torr |
| pKa (Tuartha) | 12.51±0.40 | Teocht is Airde: 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
SMILES isiméireacha 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 Ainmneacha Eile don tSubstaint seo
(2R,3R,3aS,9aR)-2-[[Bis(4-methocsaifeinil)feanilmethocsa]meitil]-2,3,3a,9a-teitrihidre-3-hiodrocsa-6H-fóra[2′,3′:4 ,5]oxazolo[3,2-a]pirimidin-6-amháin (ACI); 6H- Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-a haon, 2-[[bis(4-methocsaifeinil)feanilmethocsa]meitil]-2,3,3a,9a -
teitrihidrea-3-hiodrocsa-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Airíonna ar fáil |
| Teirmeach |
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Leáphointe | 129.5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Núiclé-sídí, Núicléatídí & Aigéid Núicléacha, (2016), 35(8), 410-425, CAplus
| Spectra ar fáil |
| 1H NMR |
| 13C NMR |
| IR |
| Aifreann |
Airíonna Tuartha
| Airíonna ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
| Teirmeach |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 1360 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 7; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 1360 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1360 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1350 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (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 |
| Tuaslagthacht Intreach Aifrinn | 5.8 x 10-4 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.8 x 10-4 g/L | Uisce Neamh-mhaolaithe pH 7.00; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 1.1 x 10-6 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-6 mol/L | Uisce Neamh-mhaolaithe pH 7.00; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 528.55 | ||
| pKa | 12.51±0.40 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | -4.70±0.60 | Teocht is Bunúsaí: 25 °C | (1) ACD |
| Brú Gal | 6.91 x 10-20 Torr | Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.35±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 389.8±7.0 cm3/mól | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (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 |
| H Glacadóirí | 9 | (1) ACD | |
| H Deontóirí | 1 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 10 | (1) ACD | |
| logP | 4.424±0.618 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 528.55 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Achar Dromchla Polar | 99.1 A2 | (1) ACD | |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Fiuchphointe | 688.2±65.0 °C | Brúigh: 760 Torr | (1) ACD |
| Eantalpacht Vaporization | 105.96 ±3.0 kJ/mól | Brúigh: 760 Torr | (1) ACD |
| Splancphointe | 370.0±34.3 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1H NMR
13C NMR
![Guanóisín C36H39N5O8, 5′-O-[bis(4-methocsaifeinil)feanilmheitil]-2′-O-meitil- N-(2-meitil-1-ocsapróipil)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Cítídín, N-aicéitil-5′-O-[bis(4-methocsaifeinil)feanilmeitil]-2′-O- meitil- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanóisín, 5′ -O- [bis(4-methocsaifeinil)feinilmheitil]-2′ -deocsa-2′ – fluairó-N-(2-meitil-1-ocsapróipil)-, 3′ – [2-cianoethyl N, N-bis(1-meitil-eitil)fosfaraimídít] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Cítídín, 5′-O-[bis(4-methocsaifeinil)feanilmeitil]-2′-O-(2-meatocsaicéitil)-5-meitil- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-meitil-, 3′ – [2-cyanoethyl N,N-bis(1-meitileitil)fosfar amaidít] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)