C13H19N5O5 Adenosine, 2' -O-(2-methoxyethyl)- (9CI, ACI)
CAS Registry Number
168427-74-5
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 325.32 Nws | - |
| Boiling Point (Predicted) | 639.0 ± 65.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.70 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 13.12 ± 0.70 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O
Isomeric SMILES
O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3
InChI
InChI = 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5- 16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/ m1/s1
InChI Key
PUDXUJRJLRLJIU-QYVSTXNMSA-N
1 Lwm Lub Npe rau Cov Khoom no
2′ -O- (2-Methoxyethyl) adenosine (ACI)
Spectra muaj
1 H NMR
13 C NMR
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
Kub
| 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 | 1.18 | pH 5;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.31 ib | pH 6;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.32 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.32 ib | pH 8;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.32 ib | pH 9;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.32 ib | pH 10;Kub: 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 |
| Koc | 1.0 | pH 1;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 2;Kub: 25 ° C | (1) ACD |
| Koc | 3.39 ib | pH 3;Kub: 25 ° C | (1) ACD |
| Koc | 19.4 ib | pH 4;Kub: 25 ° C | (1) ACD |
| Koc | 38.0 Nws | pH 5;Kub: 25 ° C | (1) ACD |
| Koc | 42.0 Nws | pH 6;Kub: 25 ° C | (1) ACD |
| Koc | 42.5 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 42.5 ib | pH 8;Kub: 25 ° C | (1) ACD |
| Koc | 42.5 ib | pH 9;Kub: 25 ° C | (1) ACD |
| Koc | 42.5 ib | pH 10;Kub: 25 ° C | (1) ACD |
| logD | -1.94 Nws | pH 1;Kub: 25 ° C | (1) ACD |
| logD | -1.48 Nws | pH 2;Kub: 25 ° C | (1) ACD |
| logD | -0.64 | pH 3;Kub: 25 ° C | (1) ACD |
| logD | 0.12 | pH 4;Kub: 25 ° C | (1) ACD |
| logD | 0.41 ib | pH 5;Kub: 25 ° C | (1) ACD |
| logD | 0.46 ib | pH 6;Kub: 25 ° C | (1) ACD |
| logD | 0.46 ib | pH 7;Kub: 25 ° C | (1) ACD |
| logD | 0.46 ib | pH 8;Kub: 25 ° C | (1) ACD |
| logD | 0.46 ib | pH 9;Kub: 25 ° C | (1) ACD |
| logD | 0.46 ib | pH 10;Kub: 25 ° C | (1) ACD |
| logP | 0.462 ± 0.647 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 4.2 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 999g/l ua | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 381 g/l os | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 55 g / L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9,4 g/l os | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.9 g / L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | pH 10;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | Unbuffered Dej pH 8.08;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 0.013 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.07 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.17 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.17 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.029 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.015 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 0.013 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 8;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 9;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.013 mol / L | Unbuffered Dej pH 8.08;Kub: 25 ° C | (1) ACD |
| Molecular Luj | 325.32 Nws | ||
| pKa | 13.12 ± 0.70 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.82 ± 0.10 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 3.35 x 10-17 dr hab | Kub: 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 | 1.70 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 191.2 ± 7.0 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 | 8 | (1) ACD | |
| H Txais | 10 | (1) ACD | |
| H Pub | 4 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 0.462 ± 0.647 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 325.32 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 | 138 A2 | (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 |
| Boiling Point | 639.0 ± 65.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 99.17 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 340.2 ± 34.3 ° C | (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
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