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C21H21N3O6 Timidina, α – [(1-naftalenylmethyl)amino]- α -oxo- (ACI)
CAS rejisitra laharana
1262015-90-6
| Toetra ara-batana fototra | sarobidy | toe-javatra |
| Lanja molekiola | 411.41 | - |
| Density (voavinavina) | 1,460±0,06 g/cm3 | Mafana: 20 °C;Press: 760 Torr |
| pKa (voavinavina) | 8.23±0.10 | Mafana asidra indrindra: 25 °C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
SMILES Isomerique
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@@H](O)C4
InChI
InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
InChI Key
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Anarana hafa ho an'ity akora ity
α -[(1-Naphthalenylmethyl)amino]- α -oxothymidine (ACI);(NapdU);87: PN: WO2020081510 SEQID: 87 filaharana voalaza
Properties misy
niteraka
simika
hakitroky
Lipinski
Structure Related
| NY FANANANA | sarobidy | toe-javatra | Source |
| Bioconcentration Factor | 3.23 | pH 1;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 2;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 3;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 4;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 5;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.19 | pH 6;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.85 | pH 7;Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.40 | 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 80,5 pH 1;Temp: 25 °C (1) ACD |
| Koc 80,5 pH 2;Temp: 25 °C (1) ACD |
| Koc 80,5 pH 3;Temp: 25 °C (1) ACD |
| Koc 80,5 pH 4;Temp: 25 °C (1) ACD |
| Koc 80,4 pH 5;Temp: 25 °C (1) ACD |
| Koc 79,5 pH 6;Temp: 25 °C (1) ACD |
| Koc 71,1 pH 7;Temp: 25 °C (1) ACD |
| Koc 34,9 pH 8;Temp: 25 °C (1) ACD |
| Koc 6,35 pH 9;Temp: 25 °C (1) ACD |
| Koc 1,39 pH 10;Temp: 25 °C (1) ACD |
| logD 0,97 pH 1;Temp: 25 °C (1) ACD |
| logD 0,97 pH 2;Temp: 25 °C (1) ACD |
| NY FANANANA | sarobidy | toe-javatra | Source |
| logD | 0.97 | pH 3;Mafana: 25 °C | (1) ACD |
| logD | 0.97 | pH 4;Mafana: 25 °C | (1) ACD |
| logD | 0.97 | pH 5;Mafana: 25 °C | (1) ACD |
| logD | 0.97 | pH 6;Mafana: 25 °C | (1) ACD |
| logD | 0.92 | pH 7;Mafana: 25 °C | (1) ACD |
| logD | 0.61 | pH 8;Mafana: 25 °C | (1) ACD |
| logD | -0.13 | pH 9;Mafana: 25 °C | (1) ACD |
| logD | -0.79 | pH 10;Mafana: 25 °C | (1) ACD |
| logP | 0,973±0,586 | Mafana: 25 °C | (1) ACD |
| Faobe Intrinsic Solubility | 5,3 x 10-3 g/L | Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | pH 1;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | pH 2;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | pH 3;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | pH 4;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | pH 5;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | pH 6;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,8 x 10-3 g/L | pH 7;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,012 g/L | pH 8;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,066 g/L | pH 9;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,30 g/L | pH 10;Mafana: 25 °C | (1) ACD |
| Mass Solubility | 5,3 x 10-3 g/L | Rano tsy voaaro pH 6.37;Mafana: 25 °C | (1) ACD |
| Molar intrinsic solubility | 1,3 x 10-5 mol/L | Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,3 x 10-5 mol/L | pH 1;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,3 x 10-5 mol/L | pH 2;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,3 x 10-5 mol/L | pH 3;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,3 x 10-5 mol/L | pH 4;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,3 x 10-5 mol/L | pH 5;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,3 x 10-5 mol/L | pH 6;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,4 x 10-5 mol/L | pH 7;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 2,9 x 10-5 mol/L | pH 8;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,6 x 10-4 mol/L | pH 9;Mafana: 25 °C | (1) ACD |
| Molar Solubility | 7,4 x 10-4 mol/L | pH 10;Mafana: 25 °C | (1) ACD |
| NY FANANANA | sarobidy | toe-javatra | Source |
| Molar Solubility | 1,3 x 10-5 mol/L | Rano tsy voaaro pH 6.37;Mafana: 25 °C | (1) ACD |
| Lanja molekiola | 411.41 | ||
| pKa | 8.23±0.10 | Mafana asidra indrindra: 25 °C | (1) ACD |
| pKa | -1.90±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 | 1,460±0,06 g/cm3 | Mafana: 20 °C;Press: 760 Torr | (1) ACD |
| Boky molar | 281.6±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 | 0,973±0,586 | Mafana: 25 °C | (1) ACD |
| Lanja molekiola | 411.41 |
(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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