C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 371.35 | - |
| Pwynt Toddi (Arbrofol) | 152 °C | - |
| Dwysedd (Rhagweld) | 1.70 ± 0.1 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr |
| pKa (Rhagweld) | 7.87±0.43 | Tymheredd Mwyaf Asidig: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomeric SMILES 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
Allwedd InChI
NZDWTKFDAUOODA-CEMSGBDSA-N
3 Enwau Eraill ar y Sylwedd hwn
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)-(8CI); N-Benzoyladenosine (ACI); N6-Benzoyladenosine
| Eiddo ar gael |
| Thermol |
Thermol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ymdoddbwynt | 152 °C | (1) IC | |
(1) Gopalakrishnan, Vidhya; Trafodion - Academi Gwyddorau India, Gwyddorau Cemegol, (1989), 101(5), 401-13, CAPlus
Sbectra ar gael
1H NMR
13C NMR
Hetero NMR
IR
| Eiddo ar gael |
| Biolegol |
| Cemegol |
| Dwysedd |
| Lipinski |
| Strwythur Cysylltiedig |
Biolegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.83 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2.56 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2.67 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2.68 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2.65 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2.37 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.16 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 10; Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cemegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 12.6 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Koc | 48.2 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Koc | 67.3 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Koc | 70.1 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Koc | 70.3 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Koc | 69.5 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Koc | 62.2 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Koc | 30.5 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Koc | 5.54 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Koc | 1.22 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logD | 0.12 | pH 1; Tymheredd: 25 °C | (1) ACD |
| logD | 0.70 | pH 2; Tymheredd: 25 °C | (1) ACD |
| logD | 0.85 | pH 3; Tymheredd: 25 °C | (1) ACD |
| logD | 0.86 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | 0.87 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | 0.86 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | 0.81 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | 0.50 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | -0.24 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | -0.89 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | 0.868±0.577 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Torfol | 0.037 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.22 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.056 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.041 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.041 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.037 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.041 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.045 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.089 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.48 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 2.2 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Hydoddedd Torfol | 0.041 g/L | Dŵr heb ei glustogi pH 5.93; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid molar | 1.0 x 10-4 môl/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 5.8 x 10-4 môl/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.5 x 10-4 môl/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.1 x 10-4 môl/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.1 x 10-4 môl/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.0 x 10-4 môl/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.1 x 10-4 môl/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.2 x 10-4 môl/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.4 x 10-4 môl/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.3 x 10-3 môl/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.0 x 10-3 mol/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.1 x 10-4 môl/L | Dŵr heb ei glustogi pH 5.93; Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 371.35 | ||
| pKa | 7.87±0.43 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Tymheredd Mwyaf Sylfaenol: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dwysedd
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.70 ± 0.1 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
| Cyfrol Molar | 217.3±7.0 cm3/mol | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroadwy | 6 | (1) ACD | |
| H Derbynwyr | 10 | (1) ACD | |
| H Rhoddwyr | 4 | (1) ACD | |
| H Swm Rhoddwr/Derbynnydd | 14 | (1) ACD | |
| logP | 0.868±0.577 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 371.35 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Strwythur Cysylltiedig
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Arwynebedd Pegynol | 143 A2 | (1) ACD | |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Sbectra ar gael
1H NMR
13C NMR
| Cod | Datganiad Perygl | Ffynhonnell |
| H333 | Gall fod yn niweidiol os caiff ei anadlu | Arbenigwr wedi'i Guradu |
| H303 | Gall fod yn niweidiol os caiff ei lyncu | Arbenigwr wedi'i Guradu |
| H302 | Niweidiol os llyncu | Rhestr Dosbarthu a Labelu yr Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf cyffredin, Rhestr Dosbarthu a Labelu Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf difrifol |
Rhestr Reoleiddio: REACH, TCSI
Gwybodaeth Busnes Gyfrinachol: Cyhoeddus
| Cyfystyron Rheoleiddio | ||
| Adenosine, N-benzoyl- | REACH, TCSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamid | CYRHAEDD | - |
| N6-Benzoyladenosine | CYRHAEDD | - |
Manylion fesul Gwlad/Rhyngwladol a Rhestrau Eraill Gwybodaeth Gwlad/Rhanbarth Ar Gael
Crynodeb o'r Undeb Ewropeaidd
Statws Stocrestr ar Restr REACH o Sylweddau Cofrestredig
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Rhestr Rheoleiddio Rhif EC Rhif: 610-251-3
Crynodeb Taiwan
Statws Stocrestr ar TCSI Taiwan Llywodraeth Ga
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