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C17H19N3O6 thymidine, a -oxo- α - [(fenylmethyl) amino] - (ACI)
CAS -registernummer
944268-75-1
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 361.35 | - |
| Dichtheid (voorspeld) | 1,459 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 8,27 ± 0,10 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
O = C1NC (= O) N (C = C1C (= O) NCC = 2C = CC = CC2) C3OC (CO) C (O) C3
Isomere glimlach
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) 18-7-10-4-2-1-3-3-3-3-5-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-3-5- H2, (H, 18,23) (H, 19,24,25)/T12-, 13+, 14+/M0/S1
Inchi sleutel
VBryagcuexfmkm-bfhyxjousa-n
3 andere namen voor deze stof
α -oxo -α -[(fenylmethyl) amino] thymidine (ACI); (Bndu); 7: PN: WO2020081510 Seqid: 7 Claimed Sequence
Eigenschappen beschikbaar
Biologisch
Chemisch
Dikte
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Bron van de eigenschapswaarde Bron |
| 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 |
| Eigendom | Waarde | Voorwaarde | Bron |
| 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 |
| Massale intrinsieke oplosbaarheid | 0,13 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,13 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,13 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,13 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,13 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,13 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,14 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,15 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,29 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1,5 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 7.2 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,14 g/l | Ongebufferde water pH 5,68; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 3.7 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.7 x 10-4 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.7 x 10-4 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.7 x 10-4 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.7 x 10-4 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.7 x 10-4 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 3.8 x 10-4 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.2 x 10-4 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 8,0 x 10-4 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.2 x 10-3 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 3.8 x 10-4 mol/l | Ongebufferde water pH 5,68; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 361.35 | ||
| pka | 8,27 ± 0,10 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -1,66 ± 0,20 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,459 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 247,5 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 7 | (1) ACD | |
| H ACCEPTORS | 9 | (1) ACD | |
| H Donoren | 4 | (1) ACD | |
| H Donor/Acceptor -som | 13 | (1) ACD | |
| logp | -0,212 ± 0,585 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 361.35 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Pooloppervlak | 128 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1 H NMR
13 c nmr
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