C13H19N5O5 Adenosine, 2' -O-(2-methoxyethyl)- (9CI, ACI)

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C13H19N5O5 Adenosine, 2' -O-(2-methoxyethyl)- (9CI, ACI)

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Product Detail

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CAS Registry Number

168427-74-5

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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

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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

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2′ -O- (2-Methoxyethyl) adenosine (ACI)

Spectra muaj
1 H NMR
13 C NMR

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Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Kub

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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)

Tshuaj

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)

Qhov ntom

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)

Lipinski

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)

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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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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