![C31H30N2O7 6H- Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-a haon, 2-[[bis(4-meitiocsai feinil)feanilmethocsa]meitil]-2,3,3a ,9a-teitrihidre-3-hiodrocsa-7- meitil-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H- Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-a haon, 2-[[bis(4-meitiocsai feinil)feanilmethocsa]meitil]-2,3,3a ,9a-teitrihidre-3-hiodrocsa-7- meitil-, (2R,3R,3aS,9aR)- (9CI, ACI) Íomhá Réadmhaoin](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H- Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-a haon, 2-[[bis(4-meitiocsai feinil)feanilmethocsa]meitil]-2,3,3a ,9a-teitrihidre-3-hiodrocsa-7- meitil-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 542.58 | - |
| Fiuchphointe (Tuartha) | 692.9±65.0 °C | Brúigh: 760 Torr |
| Dlús (Tuartha) | 1.33±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
| pKa (Tuartha) | 12.51±0.60 | Teocht is Airde: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)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=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InchI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20- 7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
Eochair InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Ainm Eile don tSubstaint seo
(2R,3R,3aS,9aR)-2-[[Bis(4-methocsaifeinil)feanilmethocsa]meitil]-2,3,3a,9a-teitrihidrea-3-hiodrocsa-7-meitil-6H-fóra[2′, 3′:4,5]oxazolo [3,2-a]pirimidin-6-one (ACI)
Spectra ar fáil
1H NMR
13C NMR
Aifreann
| Airíonna ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
| Teirmeach |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 2800 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2800 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2790 | 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 |
| Cóc | 10200 | pH 1; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 2; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 3; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 4; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 5; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Cóc | 10200 | pH 6; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 7; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 8; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 9; Teocht: 25 °C | (1) ACD |
| Cóc | 10200 | pH 10; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 3.6 x 10-4 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.6 x 10-4 g/L | Uisce Neamh-mhaolaithe pH 7.00; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 6.6 x 10-7 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.7 x 10-7 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.6 x 10-7 mol/L | Uisce Neamh-mhaolaithe pH 7.00; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 542.58 | ||
| pKa | 12.51±0.60 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Teocht is Bunúsaí: 25 °C | (1) ACD |
| Brú Gal | 3.73 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 | 1.33±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 404.9±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 | |
| H Glacadóirí | 9 | (1) ACD | |
| H Deontóirí | 1 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 10 | (1) ACD | |
| logP | 4.839±0.618 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 542.58 |
(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 | 692.9±65.0 °C | Brúigh: 760 Torr | (1) ACD |
| Eantalpacht Vaporization | 106.61±3.0 kJ/mol | Brúigh: 760 Torr | (1) ACD |
| Splancphointe | 372.8±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
![C43H55N4O10P Uridín, 5′ -O- [bis(4-methocsaifeinil)feanilmheitil]-2′ -O- (2-methox yethyl)- 5-meitil-, 3′ – [2-chianoethyl N,N-bis(1- meitiile)fosfar amaidít] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![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)
![C41H49FN5O8P Cítínín, N-aicéitil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – déocsa-2′ -fluoro-, 3′ – [2-cianoethyl N,N-bis(1-meitileitile) fosfar amaidít] (ACI)](https://cdn.globalso.com/nvchem/C41H49FN5O8P-Cytidine-300x300.png)