![C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)
Inombolo Yokubhalisa ye-CAS
1262015-90-6
| Izici Zomzimba Eziyinhloko | Inani | Isimo |
| Isisindo samangqamuzana | 411.41 | - |
| Ukuminyana (Kubikezelwe) | 1.460±0.06 g/cm3 | Izinga lokushisa: 20 °C; Cindezela: 760 Torr |
| pKa (Kubikezelwe) | 8.23±0.10 | Izinga Le-Acidic Elikhulu: 25 °C |
I-Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
I-Isomeric SMILES
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
I-InChI
I-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
Ukhiye we-InchI
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Amanye Amagama Ale nto
α - [(1-Naphthalenylmethyl) amino]- α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 okufunwa ukulandelana
Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
Ukuminyana
Lipinski
Okuhlobene Nesakhiwo
| Impahla | Inani | Isimo | Umthombo |
| I-Bioconcentration Factor | 3.23 | i-pH 1; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 3.23 | pH 2; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 3.23 | i-pH 3; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 3.23 | i-pH 4; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 3.23 | pH 5; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 3.19 | pH 6; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 2.85 | pH 7; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.40 | pH 8; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 9; Izinga lokushisa: 25 °C | (1) ACD |
| I-Bioconcentration Factor | 1.0 | pH 10; Izinga lokushisa: 25 °C | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Umthombo Wesimo Sendawo Yenani |
| I-Koc 80.5 pH 1; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 80.5 pH 2; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 80.5 pH 3; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 80.5 pH 4; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 80.4 pH 5; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 79.5 pH 6; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 71.1 pH 7; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 34.9 pH 8; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 6.35 pH 9; Izinga lokushisa: 25 °C (1) ACD |
| I-Koc 1.39 pH 10; Izinga lokushisa: 25 °C (1) ACD |
| logD 0.97 pH 1; Izinga lokushisa: 25 °C (1) ACD |
| logD 0.97 pH 2; Izinga lokushisa: 25 °C (1) ACD |
| Impahla | Inani | Isimo | Umthombo |
| logD | 0.97 | i-pH 3; Izinga lokushisa: 25 °C | (1) ACD |
| logD | 0.97 | i-pH 4; Izinga lokushisa: 25 °C | (1) ACD |
| logD | 0.97 | pH 5; Izinga lokushisa: 25 °C | (1) ACD |
| logD | 0.97 | pH 6; Izinga lokushisa: 25 °C | (1) ACD |
| logD | 0.92 | pH 7; Izinga lokushisa: 25 °C | (1) ACD |
| logD | 0.61 | pH 8; Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.13 | pH 9; Izinga lokushisa: 25 °C | (1) ACD |
| logD | -0.79 | pH 10; Izinga lokushisa: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Intrinsic Solubility | 5.3 x 10-3 g/L | Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | i-pH 1; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | pH 2; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | i-pH 3; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | i-pH 4; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | pH 5; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | pH 6; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.8 x 10-3 g/L | pH 7; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.012 g/L | pH 8; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.066 g/L | pH 9; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 0.30 g/L | pH 10; Izinga lokushisa: 25 °C | (1) ACD |
| I-Mass Solubility | 5.3 x 10-3 g/L | Amanzi Angakhiqiziwe pH 6.37; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Intrinsic Solubility | 1.3 x 10-5 mol/L | Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.3 x 10-5 mol/L | i-pH 1; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.3 x 10-5 mol/L | pH 2; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.3 x 10-5 mol/L | i-pH 3; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.3 x 10-5 mol/L | i-pH 4; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.3 x 10-5 mol/L | pH 5; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.3 x 10-5 mol/L | pH 6; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.4 x 10-5 mol/L | pH 7; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 2.9 x 10-5 mol/L | pH 8; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 1.6 x 10-4 mol/L | pH 9; Izinga lokushisa: 25 °C | (1) ACD |
| I-Molar Solubility | 7.4 x 10-4 mol/L | pH 10; Izinga lokushisa: 25 °C | (1) ACD |
| Impahla | Inani | Isimo | Umthombo |
| I-Molar Solubility | 1.3 x 10-5 mol/L | Amanzi Angakhiqiziwe pH 6.37; Izinga lokushisa: 25 °C | (1) ACD |
| Isisindo samangqamuzana | 411.41 | ||
| pKa | 8.23±0.10 | Izinga Le-Acidic Elikhulu: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Izinga Lokushisa Eziyisisekelo: 25 °C | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Impahla | Inani | Isimo | Umthombo |
| Ukuminyana | 1.460±0.06 g/cm3 | Izinga lokushisa: 20 °C; Cindezela: 760 Torr | (1) ACD |
| Ivolumu ye-Molar | 281.6±3.0 cm3/mol | Izinga lokushisa: 20 °C; Cindezela: 760 Torr | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Impahla | Inani | Isimo | Umthombo |
| Amabhondi Ashintshashintshayo Ngokukhululekile | 7 | (1) ACD | |
| H Abamukelayo | 9 | (1) ACD | |
| H Abanikeli | 4 | (1) ACD | |
| H Isamba Somnikeli/Umamukeli | 13 | (1) ACD | |
| logP | 0.973±0.586 | Izinga lokushisa: 25 °C | (1) ACD |
| Isisindo samangqamuzana | 411.41 |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Impahla | Inani | Umthombo Wesimo |
| Indawo ye-Polar Surface | 128 A2 | (1) ACD |
(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
I-Spectra iyatholakala
1 H NMR
13 C NMR
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