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C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl)amino]- (ACI)
CAS Registry Number
944268-75-1
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 361.35 Nws | - |
| Ceev (Predicted) | 1.459 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 8.27 ± 0.10 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
Isomeric SMILES
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)C2)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 Lwm Lub Npe rau Cov Khoom no
α -Oxo-α -[(phenylmethyl)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 tau txais sequence
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Cov Khoom Muag Khoom Muag Khoom Muag |
| Koc 18.3 pH 1; Kub: 25 ° C (1) ACD |
| Koc 18.3 pH 2; Kub: 25 ° C (1) ACD |
| Koc 18.3 pH 3; Kub: 25 ° C (1) ACD |
| Koc 18.3 pH 4; Kub: 25 ° C (1) ACD |
| Koc 18.3 pH 5; Kub: 25 ° C (1) ACD |
| Koc 18.1 pH 6; Kub: 25 ° C (1) ACD |
| Koc 16.4 pH 7; Kub: 25 ° C (1) ACD |
| Koc 8.56 pH 8; Kub: 25 ° C (1) ACD |
| Koc 1.62 pH 9; Kub: 25 ° C (1) ACD |
| Koc 1.0 pH 10; Kub: 25 ° C (1) ACD |
| logD -0.21 pH 1; Kub: 25 ° C (1) ACD |
| logD -0.21 pH 2; Kub: 25 ° C (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | -0.21 | pH 3; Kub: 25 ° C | (1) ACD |
| logD | -0.21 | pH 4; Kub: 25 ° C | (1) ACD |
| logD | -0.21 | pH 5; Kub: 25 ° C | (1) ACD |
| logD | -0.22 | pH 6; Kub: 25 ° C | (1) ACD |
| logD | -0.26 | pH 7; Kub: 25 ° C | (1) ACD |
| logD | -0.54 | pH 8; Kub: 25 ° C | (1) ACD |
| logD | -1.26 | pH 9; Kub: 25 ° C | (1) ACD |
| logD | -1.95 Nws | pH 10; Kub: 25 ° C | (1) ACD |
| logP | -0.212 ± 0.585 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.13 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.13 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.13 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.13 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.13 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.13 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.14 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.15 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.29 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.5 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7.2 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.14 g / L | Unbuffered Dej pH 5.68; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 3.7 x 10-4 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.8 x 10-4 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.2 x 10-4 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.0 x 10-4 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.2 x 10-3 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.020 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 3.8 x 10-4 mol / L | Unbuffered Dej pH 5.68; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 361.35 Nws | ||
| pKa | 8.27 ± 0.10 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -1.66 ± 0.20 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.459 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 247.5 ± 3.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 7 | (1) ACD | |
| H Txais | 9 | (1) ACD | |
| H Pub | 4 | (1) ACD | |
| H Pub/Acceptor Sum | 13 | (1) ACD | |
| logP | -0.212 ± 0.585 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 361.35 Nws |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 128 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
