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C17H19N3O6 Timidina, α -oxo- α -[(phenylmethyl)amino]- (ACI)
CAS rejistra laharana
944268-75-1
| Toetra ara-batana fototra | sarobidy | toe-javatra |
| Lanja molekiola | 361.35 | - |
| Density (voavinavina) | 1,459±0,06 g/cm3 | Mafana: 20 °C; Press: 760 Torr |
| pKa (voavinavina) | 8.27±0.10 | Mafana asidra indrindra: 25 °C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
SMILES Isomerika
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
InChI Key
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Anarana hafa ho an'ity akora ity
α -Oxo-α -[(phenylmethyl)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: andiany 7 voalaza
Properties misy
niteraka
simika
hakitroky
Lipinski
Structure Related
| NY FANANANA | sarobidy | toe-javatra | Source |
| Bioconcentration Factor | 1.0 | pH 1; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Mafana: 25 °C | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Loharanon'ny toe-piainana sandan'ny fananana |
| 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 |
| NY FANANANA | sarobidy | toe-javatra | Source |
| logD | -0.21 | pH 3; Mafana: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Mafana: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Mafana: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Mafana: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Mafana: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Mafana: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Mafana: 25 °C | (1) ACD |
| logD | -1.95 | pH 10; Mafana: 25 °C | (1) ACD |
| logP | -0,212±0,585 | Mafana: 25 °C | (1) ACD |
| Faobe Intrinsic Solubility | 0,13 g/L | Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,13 g/L | pH 1; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,13 g/L | pH 2; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,13 g/L | pH 3; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,13 g/L | pH 4; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,13 g/L | pH 5; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,14 g/L | pH 6; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,15 g/L | pH 7; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,29 g/L | pH 8; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 1,5 g/L | pH 9; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 7,2 g/L | pH 10; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,14 g/L | Rano tsy voatsindrona pH 5.68; Mafana: 25 °C | (1) ACD |
| Molar intrinsic solubility | 3,7 x 10-4 mol/L | Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,7 x 10-4 mol/L | pH 1; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,7 x 10-4 mol/L | pH 2; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,7 x 10-4 mol/L | pH 3; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,7 x 10-4 mol/L | pH 4; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,7 x 10-4 mol/L | pH 5; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,8 x 10-4 mol/L | pH 6; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 4,2 x 10-4 mol/L | pH 7; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 8,0 x 10-4 mol/L | pH 8; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 4,2 x 10-3 mol/L | pH 9; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 0,020 mol/L | pH 10; Mafana: 25 °C | (1) ACD |
| NY FANANANA | sarobidy | toe-javatra | Source |
| Molar Solubility | 3,8 x 10-4 mol/L | Rano tsy voatsindrona pH 5.68; Mafana: 25 °C | (1) ACD |
| Lanja molekiola | 361.35 | ||
| pKa | 8.27±0.10 | Mafana asidra indrindra: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Ny mari-pana fototra indrindra: 25 °C | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| NY FANANANA | sarobidy | toe-javatra | Source |
| hakitroky | 1,459±0,06 g/cm3 | Mafana: 20 °C; Press: 760 Torr | (1) ACD |
| Boky molar | 247.5±3.0 cm3/mol | Mafana: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| NY FANANANA | sarobidy | toe-javatra | Source |
| Fatorana azo ahodina malalaka | 7 | (1) ACD | |
| H Acceptors | 9 | (1) ACD | |
| H Mpanome | 4 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | -0,212±0,585 | Mafana: 25 °C | (1) ACD |
| Lanja molekiola | 361.35 |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| NY FANANANA | sarobidy | Loharanon'ny toe-javatra |
| Faritra ambonin'ny polar | 128 A2 | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra misy
1 H NMR
13 C NMR
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