![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-meitil-, 3′ – [2-cyanoethyl N,N-bis(1-meitileitil)fosfar amaidít] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.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) Íomhá Réadmhaoin](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-meitil-, 3′ – [2-cyanoethyl N,N-bis(1-meitileitil)fosfar amaidít] (ACI)
Uimhir Chláraithe CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 887.96 | - |
| pKa (Tuartha) | 7.87±0.43 | Teocht is Airde: 25 °C |
SMILES Canonical
N# CCCOP(OC1C(OC(N2C= NC=3C(=NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC)C=C7 )N(C(C)C)C(C)C
SMILES Isiméireacha
C(OC[C@@H]1[C@H](OP(N(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@ H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC =C(OC)C=C6)C7=CC=CC=C7
InchI
InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7) 54-31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35 -17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8 -13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43- ,47-,64?/m1/s1
Eochair InChI
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Ainmneacha Eile don tSubstaint seo
Adenóisín,N-benzoyl-5′ -O- [bis(4- meatocsaifeinil)feinilmeitil]-2′ -O-meitil-, 3′ - [2-cianoethyl bis(1-meitileitil)fosfaraimidít] (9CI);5′-O-(4,4′ -dimethocsaitritile)-N6- benzoyl-2′ -O-meitiladenosine 3′ - (2-chianoethylN,N-déisopropylphosphoramidite)
Spectra ar fáil
13 C NMR
Hetero NMR
Aifreann
Airíonna ar fáil
Bitheolaíoch
Ceimiceach
Lipinski
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 4050 | pH 1;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.08×105 | pH 2;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.00 x 106 | pH 3;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.00 x 106 | pH 4;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.00 x 106 | pH 5;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.00 x 106 | pH 6;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.00 x 106 | pH 7;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.00 x 106 | pH 8;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.10×105 | pH 9;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 60800 | 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)
| Maoin | Luach | Coinníoll | Foinse |
| Cóc | 1830 | pH 1;Teocht: 25 °C | (1) ACD |
| Cóc | 48700 | pH 2;Teocht: 25 °C | (1) ACD |
| Cóc | 4.91×105 | pH 3;Teocht: 25 °C | (1) ACD |
| Cóc | 1.52×106 | pH 4;Teocht: 25 °C | (1) ACD |
| Cóc | 1.90×106 | pH 5;Teocht: 25 °C | (1) ACD |
| Cóc | 1.91×106 | pH 6;Teocht: 25 °C | (1) ACD |
| Cóc | 1.57×106 | pH 7;Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Cóc | 5.78×105 | pH 8;Teocht: 25 °C | (1) ACD |
| Cóc | 95000 | pH 9;Teocht: 25 °C | (1) ACD |
| Cóc | 27500 | pH 10;Teocht: 25 °C | (1) ACD |
| logD | 6. 01 | pH 1;Teocht: 25 °C | (1) ACD |
| logD | 7.43 | pH 2;Teocht: 25 °C | (1) ACD |
| logD | 8.44 | pH 3;Teocht: 25 °C | (1) ACD |
| logD | 8.93 | pH 4;Teocht: 25 °C | (1) ACD |
| logD | 9.02 | pH 5;Teocht: 25 °C | (1) ACD |
| logD | 9.02 | pH 6;Teocht: 25 °C | (1) ACD |
| logD | 8.94 | pH 7;Teocht: 25 °C | (1) ACD |
| logD | 8.51 | pH 8;Teocht: 25 °C | (1) ACD |
| logD | 7.72 | pH 9;Teocht: 25 °C | (1) ACD |
| logD | 7.18 | pH 10;Teocht: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 1.4 x 10-5 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.014 g/L | pH 1;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-4 g/L | pH 2;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.3 x 10-5 g/L | pH 3;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.7 x 10-5 g/L | pH 4;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.3 x 10-5 g/L | pH 5;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.3 x 10-5 g/L | pH 6;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.7 x 10-5 g/L | pH 7;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 4.5 x 10-5 g/L | pH 8;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 2.8 x 10-4 g/L | pH 9;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 9.8 x 10-4 g/L | pH 10;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.7 x 10-5 g/L | Uisce Neamh-mhaolaithe pH 6.99;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 1.6 x 10-8 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.6 x 10-5 mol/L | pH 1;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.0 x 10-7 mol/L | pH 2;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.0 x 10-8 mol/L | pH 3;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.9 x 10-8 mol/L | pH 4;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.5 x 10-8 mol/L | pH 5;Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Molar | 1.5 x 10-8 mol/L | pH 6;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.9 x 10-8 mol/L | pH 7;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 5.1 x 10-8 mol/L | pH 8;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.1 x 10-7 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 | 1.9 x 10-8 mol/L | Uisce Neamh-mhaolaithe pH 6.99;Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 887.96 | ||
| pKa | 7.87±0.43 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Teocht is Bunúsaí: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 19 | (1) ACD | |
| H Glacadóirí | 15 | (1) ACD | |
| H Deontóirí | 1 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 16 | (1) ACD | |
| logP | 9.038±0.723 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 887.96 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Foinse Coinníoll |
| Achar Dromchla Polar | 178 A2 | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1 H NMR
13 C NMR
| Cód | Ráiteas Guaise | Foinse |
| H335 | D'fhéadfadh sé a bheith ina chúis le greannú riospráide | Saineolaí Coimeádta |
| Cód | Ráiteas Guaise | Foinse |
| H331 | Tocsaineach má ionanálú | Saineolaí Coimeádta |
| H319 | Is cúis le greannú súl tromchúiseach | Saineolaí Coimeádta |
| H315 | Is cúis le greannú craicinn | Saineolaí Coimeádta |
| H311 | Tocsaineach i dteagmháil leis an gcraiceann | Saineolaí Coimeádta |
| H301+H311+H331 | Tocsaineach má shlogtar, i dteagmháil leis an gcraiceann nó ionanálú | Saineolaí Coimeádta |
| H301 | Tocsaineach má shlogtar é | Saineolaí Coimeádta |
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