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C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl) amino]- (ACI)
Nọmba iforukọsilẹ CAS
944268-75-1
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 361.35 | - |
| iwuwo (Asọtẹlẹ) | 1,459 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 8.27 ± 0.10 | Pupọ Epo otutu: 25 °C |
Ẹ̀RẸ̀ KẸ̀LẸ̀
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
ISOMERIC SMILES
O=C1N([C@H]2O[C@H](CO)[C@@H](O)C2)C=C(NCC3=CC=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
InChi Key
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Awọn orukọ miiran fun nkan yii
α -Oxo-a - [(phenylmethyl) amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 ti a beere ọkọọkan
Awọn ohun-ini ti o wa
Ti ibi
Kemikali
iwuwo
Lipinski
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 1.0 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini Iye Ipò Orisun |
| Koc 18.3 pH 1; Iwọn otutu: 25 °C (1) ACD |
| Koc 18.3 pH 2; Iwọn otutu: 25 °C (1) ACD |
| Koc 18.3 pH 3; Iwọn otutu: 25 °C (1) ACD |
| Koc 18.3 pH 4; Iwọn otutu: 25 °C (1) ACD |
| Koc 18.3 pH 5; Iwọn otutu: 25 °C (1) ACD |
| Koc 18,1 pH 6; Iwọn otutu: 25 °C (1) ACD |
| Koc 16,4 pH 7; Iwọn otutu: 25 °C (1) ACD |
| Koc 8.56 pH 8; Iwọn otutu: 25 °C (1) ACD |
| Koc 1,62 pH 9; Iwọn otutu: 25 °C (1) ACD |
| Koc 1.0 pH 10; Iwọn otutu: 25 °C (1) ACD |
| logD -0.21 pH 1; Iwọn otutu: 25 °C (1) ACD |
| logD -0.21 pH 2; Iwọn otutu: 25 °C (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| logD | -0.21 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | -1.95 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | -0,212 ± 0.585 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isolubu Agbekale | 0.13 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.13 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.13 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.13 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.13 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.13 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.14 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.15 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.29 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1.5 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 7.2 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.14 g/L | Omi ti ko ni ipamọ pH 5.68; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 3.7 x 10-4 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.7 x 10-4 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.8 x 10-4 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.2 x 10-4 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 8.0 x 10-4 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 4.2 x 10-3 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 0.020 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 3.8 x 10-4 mol/L | Omi ti ko ni ipamọ pH 5.68; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 361.35 | ||
| pKa | 8.27 ± 0.10 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | -1.66 ± 0.20 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Ipo | Orisun |
| iwuwo | 1,459 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 247,5 ± 3,0 cm3 / mol | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 7 | (1) ACD | |
| H Awọn olugba | 9 | (1) ACD | |
| H Awọn oluranlọwọ | 4 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 13 | (1) ACD | |
| logP | -0,212 ± 0.585 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 361.35 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Orisun ipo |
| Pola dada Area | 128 A2 | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1 H NMR
13 C NMR
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