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C17H19N3O6 Thymidine, α -oxo- α - [(Phenylmethyl) Amino] - (ACI)
Hejmara Registry
944268-75-1
| Taybetmendiyên fîzîkî yên sereke | Giranî | Rewş |
| Giraniya molekul | 361.35 | - |
| Dendik (texmîn kirin) | 1.459 ± 0.06 G / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr |
| PKA (texmîn kirin) | 8.27 ± 0.10 | Temana herî acid: 25 ° C |
Hespên Canonîkî
O = C1NC (= o) n (c = c1c (= o) ncc = 2c = cc = cc2) c3oc (co) c (o) c3
Isomeric bişirîn
O = C1N ([C @@ h] 2o [C @ H] (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 (20) 25) 15 (23) 18-7-5-10 / H1-1-3-5-10-14,21-22h, 6-7,9 H2, (H, 18,23) (H, 19,24,25) / T12-, 13 +, 14 + / M0 / S1
Keyeya Inchi
VBRyagCuexfmkm-bfhyxjousa-N
3 navên din ên ji bo vê madeyê
α -oxo-α - [(Phenylmethyl) Amino] Thymidine (ACI); (Bndu); 7: PN: WO2020081510 SEQID: 7 Sequence îdîa kir
Taybetmendiyên berdest
Bedirî
Şîmyakî
Dendetî
Lipinski
Struktura têkildar
| Mal | Giranî | Rewş | Kanî |
| Faktora BioconCentration | 1.0 | PH 1; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 2; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 3; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 4; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 5; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 6; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 7; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 8; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 9; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 1.0 | PH 10; Temp: 25 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
| Çavkaniya rewşa nirxa xanî |
| Koc 18.3 PH 1; Temp: 25 ° C (1) ACD |
| Koc 18.3 PH 2; Temp: 25 ° C (1) ACD |
| Koc 18.3 PH 3; Temp: 25 ° C (1) ACD |
| Koc 18.3 PH 4; Temp: 25 ° C (1) ACD |
| Koc 18.3 PH 5; Temp: 25 ° C (1) ACD |
| Koc 18.1 PH 6; Temp: 25 ° C (1) ACD |
| Koc 16.4 PH 7; Temp: 25 ° C (1) ACD |
| Koc 8.56 PH 8; Temp: 25 ° C (1) ACD |
| Koc 1.62 PH 9; Temp: 25 ° C (1) ACD |
| Koc 1.0 PH 10; Temp: 25 ° C (1) ACD |
| logd -0.21 pH 1; Temp: 25 ° C (1) ACD |
| logd -0.21 pH 2; Temp: 25 ° C (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| logd | -0.21 | PH 3; Temp: 25 ° C | (1) ACD |
| logd | -0.21 | PH 4; Temp: 25 ° C | (1) ACD |
| logd | -0.21 | PH 5; Temp: 25 ° C | (1) ACD |
| logd | -0.22 | PH 6; Temp: 25 ° C | (1) ACD |
| logd | -0.26 | PH 7; Temp: 25 ° C | (1) ACD |
| logd | -0.54 | PH 8; Temp: 25 ° C | (1) ACD |
| logd | -1.26 | PH 9; Temp: 25 ° C | (1) ACD |
| logd | -1.95 | PH 10; Temp: 25 ° C | (1) ACD |
| logp | -0.212 ± 0.585 | Temp: 25 ° C | (1) ACD |
| Solubilityê dorpêçkirî ya girseyî | 0.13 G / L | Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.13 G / L | PH 1; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.13 G / L | PH 2; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.13 G / L | PH 3; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.13 G / L | PH 4; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.13 G / L | PH 5; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.14 G / L | PH 6; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.15 g / l | PH 7; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.29 g / l | PH 8; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 1.5 g / l | PH 9; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 7.2 g / l | PH 10; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.14 G / L | Water unbuffered PH 5.68; Temp: 25 ° C | (1) ACD |
| Solubility ya hundurîn a molar | 3.7 x 10-4 mol / l | Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.7 x 10-4 mol / l | PH 1; Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.7 x 10-4 mol / l | PH 2; Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.7 x 10-4 mol / l | PH 3; Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.7 x 10-4 mol / l | PH 4; Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.7 x 10-4 mol / l | PH 5; Temp: 25 ° C | (1) ACD |
| Solubility molar | 3.8 x 10-4 mol / l | PH 6; Temp: 25 ° C | (1) ACD |
| Solubility molar | 4.2 x 10-4 mol / l | PH 7; Temp: 25 ° C | (1) ACD |
| Solubility molar | 8.0 x 10-4 mol / l | PH 8; Temp: 25 ° C | (1) ACD |
| Solubility molar | 4.2 x 10-3 mol / l | PH 9; Temp: 25 ° C | (1) ACD |
| Solubility molar | 0.020 Mol / L | PH 10; Temp: 25 ° C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Solubility molar | 3.8 x 10-4 mol / l | Water unbuffered PH 5.68; Temp: 25 ° C | (1) ACD |
| Giraniya molekul | 361.35 | ||
| pka | 8.27 ± 0.10 | Temana herî acid: 25 ° C | (1) ACD |
| pka | -1.66 ± 0.20 | Temana herî bingehîn: 25 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
| Mal | Giranî | Rewş | Kanî |
| Dendetî | 1.459 ± 0.06 G / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
| Molar Volume | 247.5 ± 3.0 CM3 / MOL | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
| Mal | Giranî | Rewş | Kanî |
| Bonds rotatable ya azad | 7 | (1) ACD | |
| H qebûlkar | 9 | (1) ACD | |
| H Donors | 4 | (1) ACD | |
| H Donor / Qedexe | 13 | (1) ACD | |
| logp | -0.212 ± 0.585 | Temp: 25 ° C | (1) ACD |
| Giraniya molekul | 361.35 |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
| Mal | Giranî | Çavkaniya şertê |
| Qada pola polar | 128 A2 | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Spectra peyda dibe
1 H NMR
13 C NMR
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