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 Isomerique
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