C17H25N5O7 Guanosine, 2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)- (9CI, A CI)

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C17H25N5O7 Guanosine, 2'-O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)- (9CI, A CI)

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Product Detail

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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

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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)

Kev sim khoom

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Kub

Kub

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Melting Point 137-139.2 ° C (1) CAS

(1) Taj, Shabbir Ali S.; Nucleosides, Nucleotides & Nucleic Acids, (2008), 27(9), 1024-1033, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
IR

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Tshuaj
Qhov ntom
Lipinski
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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

 

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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

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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

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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)

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Polar Surface Area 157 A2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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