C17H25N5O7 Guanosine, 2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)- (9CI, A CI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 411.41 ib | - |
| Melting Point (Kev sim) | 137-139.2 ° C | - |
| Ceev (Predicted) | 1.60 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 8.68 ± 0.20 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC
Isomeric SMILES O=C1C2=C(N(C=N2)[C@H]3[C@H](OCCOC)[C@H](O)[C@@H](CO)O3)NC(NC) (C(C)C)=O)=N1
InChI
InChI = 1S/C17H25N5O7/c1-8(2)14(25)20-17-19-13-10(15(26)21-17)18-7-22(13)16-12(28-5- 4-27-3)11(24)9(6-23)29-16/h7-9,11-12,16,23-24H,4-6H2,1-3H3,(H2,19,20,21 ,25,26)/t9-,11-,12-,16-/m1/s1
InChI Key
ISOOGJIUOCHAAY-UBEDBUPSSA-N
1 Lwm Lub Npe rau Cov Khoom no
2'-O-(2-Methoxyethyl)-N-(2-methyl-1-oxopropyl) guanosine (ACI)
| Cov khoom muaj |
| Kub |
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Melting Point | 137-139.2 ° C | (1) CAS | |
(1) Taj, Shabbir Ali S.;Nucleosides, Nucleotides & Nucleic Acids, (2008), 27(9), 1024-1033, CAplus
Spectra muaj
1 H NMR
13 C NMR
IR
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
Tshuaj lom neeg
| 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)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 1.0 | pH 1;Kub: 25 ° C | (1) ACD |
| Koc | 1.01 Nws | pH 2;Kub: 25 ° C | (1) ACD |
| Koc | 5.81 ib | pH 3;Kub: 25 ° C | (1) ACD |
| Koc | 11.4 | pH 4;Kub: 25 ° C | (1) ACD |
| Koc | 12.6 | pH 5;Kub: 25 ° C | (1) ACD |
| Koc | 12.7 ib | pH 6;Kub: 25 ° C | (1) ACD |
| Koc | 12.5 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Koc | 10.6 | pH 8;Kub: 25 ° C | (1) ACD |
| Koc | 4.20 ib | pH 9;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 10;Kub: 25 ° C | (1) ACD |
| logD | - 2.44 | pH 1;Kub: 25 ° C | (1) ACD |
| logD | -1.60 Nws | pH 2;Kub: 25 ° C | (1) ACD |
| logD | -0.84 Nws | pH 3;Kub: 25 ° C | (1) ACD |
| logD | -0.55 Nws | pH 4;Kub: 25 ° C | (1) ACD |
| logD | -0.50 Nws | pH 5;Kub: 25 ° C | (1) ACD |
| logD | -0.50 Nws | pH 6;Kub: 25 ° C | (1) ACD |
| logD | -0.51 | pH 7;Kub: 25 ° C | (1) ACD |
| logD | -0.58 Nws | pH 8;Kub: 25 ° C | (1) ACD |
| logD | -0.98 Nws | pH 9;Kub: 25 ° C | (1) ACD |
| logD | -1.76 | pH 10;Kub: 25 ° C | (1) ACD |
| logP | -0.497 ± 0.633 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.58 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 49 g/l os | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7.0 g / L | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.2 g / L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.62 g / L | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.58 g / L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.58 g / L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.58 g / L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.70 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 g / L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 10 g / L | pH 10;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Loj Solubility | 0.58 g / L | Unbuffered Dej pH 5.98;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-3 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.12 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.017 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.0 x 10-3 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-3 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 | 0.025 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol / L | Unbuffered Dej pH 5.98;Kub: 25 ° C | (1) ACD |
| Molecular Luj | 411.41 ib | ||
| pKa | 8.68 ± 0.20 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.05 ± 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)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.60 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 256.2 ± 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)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 9 | (1) ACD | |
| H Txais | 12 | (1) ACD | |
| H Pub | 4 | (1) ACD | |
| H Pub/Acceptor Sum | 16 | (1) ACD | |
| logP | -0.497 ± 0.633 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 411.41 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 157 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
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