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C17H19N3O6 Thymidin, α -oxo- α -[(phenylmethyl)amino]- (ACI)
Rhif Cofrestrfa CAS
944268-75-1
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 361.35 | - |
| Dwysedd (Rhagweld) | 1.459 ± 0.06 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr |
| pKa (Rhagweld) | 8.27±0.10 | Tymheredd Mwyaf Asidig: 25 °C |
GWênau Canonaidd
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
GWênau Isomerig
O=C1N([C@@H]2O[C@H](CO)[C@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O)N1
InChI
InChI= 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17 (20)25)15(23)18-7-10-4-2-1-3-5-10/h1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25)/t12-,13+,14+/m0/s1
Allwedd InChI
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Enwau Eraill ar y Sylwedd hwn
α -Oxo-α -[(phenylmethyl)amino]thymidin (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 dilyniant hawlio
Eiddo ar gael
Biolegol
Cemegol
Dwysedd
Lipinski
Strwythur Cysylltiedig
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | 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)
| Ffynhonnell Cyflwr Gwerth Eiddo |
| Koc 18.3 pH 1; Tymheredd: 25 °C (1) ACD |
| Koc 18.3 pH 2; Tymheredd: 25 °C (1) ACD |
| Koc 18.3 pH 3; Tymheredd: 25 °C (1) ACD |
| Koc 18.3 pH 4; Tymheredd: 25 °C (1) ACD |
| Koc 18.3 pH 5; Tymheredd: 25 °C (1) ACD |
| Koc 18.1 pH 6; Tymheredd: 25 °C (1) ACD |
| Koc 16.4 pH 7; Tymheredd: 25 °C (1) ACD |
| Koc 8.56 pH 8; Tymheredd: 25 °C (1) ACD |
| Koc 1.62 pH 9; Tymheredd: 25 °C (1) ACD |
| Koc 1.0 pH 10; Tymheredd: 25 °C (1) ACD |
| logD -0.21 pH 1; Tymheredd: 25 °C (1) ACD |
| logD -0.21 pH 2; Tymheredd: 25 °C (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| logD | -0.21 | pH 3; Tymheredd: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | -1.95 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Torfol | 0.13 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.13 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.13 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.13 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.13 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.13 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.14 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.15 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.29 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 1.5 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 7.2 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.14 g/L | Dŵr heb ei glustogi pH 5.68; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid molar | 3.7 x 10-4 môl/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 3.7 x 10-4 môl/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 3.7 x 10-4 môl/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 3.7 x 10-4 môl/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 3.7 x 10-4 môl/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 3.7 x 10-4 môl/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 3.8 x 10-4 môl/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 4.2 x 10-4 môl/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 8.0 x 10-4 mol/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 4.2 x 10-3 môl/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 0.020 mol/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Hydoddedd Molar | 3.8 x 10-4 môl/L | Dŵr heb ei glustogi pH 5.68; Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 361.35 | ||
| pKa | 8.27±0.10 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | 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)
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.459 ± 0.06 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
| Cyfrol Molar | 247.5±3.0 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)
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroadwy | 7 | (1) ACD | |
| H Derbynwyr | 9 | (1) ACD | |
| H Rhoddwyr | 4 | (1) ACD | |
| H Swm Rhoddwr/Derbynnydd | 13 | (1) ACD | |
| logP | -0.212±0.585 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 361.35 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Eiddo | Gwerth | Ffynhonnell Cyflwr |
| Arwynebedd Pegynol | 128 A2 | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Sbectra ar gael
1 H NMR
13 C NMR
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