C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 371.35 | - |
| Leáphointe (Turgnamhach) | 152 °C | - |
| Dlús (Tuartha) | 1.70±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
| pKa (Tuartha) | 7.87±0.43 | Teocht is Airde: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
SMILES isiméireacha O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H]( CO)[C@H]1O
InchI
InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21- 16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26 )/t10-,12-,13-,17-/m1/s1
Eochair InChI
NZDWTKFDAUOODA-CNEMSGBDSA-N
3 Ainmneacha Eile don tSubstaint seo
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-il)- (8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Airíonna ar fáil |
| Teirmeach |
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Leáphointe | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya; Imeachtaí - Acadamh Eolaíochtaí na hIndia, Eolaíochtaí Ceimiceacha, (1989), 101(5), 401-13, CAPlus
Spectra ar fáil
1H NMR
13C NMR
Hetero NMR
IR
| Airíonna ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 1.0 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.83 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.56 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.67 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.68 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.65 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2.37 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1. 16 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | 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 | 12.6 | pH 1; Teocht: 25 °C | (1) ACD |
| Koc | 48.2 | pH 2; Teocht: 25 °C | (1) ACD |
| Koc | 67.3 | pH 3; Teocht: 25 °C | (1) ACD |
| Koc | 70.1 | pH 4; Teocht: 25 °C | (1) ACD |
| Koc | 70.3 | pH 5; Teocht: 25 °C | (1) ACD |
| Koc | 69.5 | pH 6; Teocht: 25 °C | (1) ACD |
| Koc | 62.2 | pH 7; Teocht: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8; Teocht: 25 °C | (1) ACD |
| Koc | 5.54 | pH 9; Teocht: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10; Teocht: 25 °C | (1) ACD |
| logD | 0. 12 | pH 1; Teocht: 25 °C | (1) ACD |
| logD | 0. 70 | pH 2; Teocht: 25 °C | (1) ACD |
| logD | 0.85 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | 0. 86 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | 0.87 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | 0. 86 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | 0. 81 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | 0. 50 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | -0.24 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | -0.89 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | 0.868±0.577 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 0.037 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.22 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.056 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.041 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.041 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.037 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.041 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.045 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.089 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.48 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 2.2 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Aifreann | 0.041 g/L | Uisce Neamh-mhaolaithe pH 5.93; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 1.0 x 10-4 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 5.8 x 10-4 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.5 x 10-4 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-4 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-4 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.0 x 10-4 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-4 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.2 x 10-4 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.4 x 10-4 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.3 x 10-3 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.0 x 10-3 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.1 x 10-4 mol/L | Uisce Neamh-mhaolaithe pH 5.93; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 371.35 | ||
| pKa | 7.87±0.43 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | 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)
Dlús
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.70±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 217.3±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 | 6 | (1) ACD | |
| H Glacadóirí | 10 | (1) ACD | |
| H Deontóirí | 4 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 14 | (1) ACD | |
| logP | 0.868±0.577 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 371.35 |
(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 | 143 A2 | (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
| Cód | Ráiteas Guaise | Foinse |
| H333 | D'fhéadfadh sé a bheith díobhálach má ionanálaithe | Saineolaí Coimeádta |
| H303 | D'fhéadfadh sé a bheith díobhálach má shlogtar é | Saineolaí Coimeádta |
| H302 | Díobhálach má shlogtar é | Fardal Aicmithe agus Lipéadaithe na Gníomhaireachta Eorpaí Ceimiceán (ECHA) - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is coitianta, An Ghníomhaireacht Eorpach Ceimiceán (ECHA) Fardal Aicmithe agus Lipéadaithe - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is tromchúisí |
Liosta Rialála: REACH, TCSI
Eolas Gnó Rúnda: Poiblí
| Comhchiallaigh Rialála | ||
| Adenosine, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-déhidrocsa-5-(hiodrocsaimeitil)ocsaolan-2-il]-9H-purin-6-il}beinsimíd | REACH | - |
| N6-Benzoyladenosine | REACH | - |
Sonraí de réir Tíre/Idirnáisiúnta agus Liostaí Eile Eolas Tíre/Réigiúin Ar Fáil
Achoimre ar an Aontas Eorpach
Stádas Fardail ar Liosta REACH de Shubstaintí Cláraithe
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Liosta Rialála Uimhir CE Uimh.: 610-251-3
Achoimre Taiwan
Stádas Fardail ar TCSI Taiwan Government Ga
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