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 Nws | 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