C15H21N5O6 Guanosine, 2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)

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C15H21N5O6 Guanosine, 2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)

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Product Detail

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Molecular Luj 367.36 ib -
Ceev (Predicted) 1.68 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 9.16 ± 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)C3OC

Isomeric SMILES O(C)[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)O[ C@H](CO)[C@H]1O

InChI

InChI = 1S/C15H21N5O6/c1-6(2)12(23)18-15-17-11-8(13(24)19-15)16-5-20(11)14-10(25-3) 9(22)7(4-21)26-14/h5-7,9-10,14,21- 22H,4H2,1-3H3,(H2,17,18,19,23,24)/t7- ,9-,10-,14-/m1/s1

InChI Key

RPULCYXEYODQOG-AKAIJSEGSA-N

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2′-O-Methyl-N-(2-methyl-1-oxopropyl) guanosine (ACI);N2- Isobutyryl-2'-O-methylguanosine

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Spectra muaj
1 H NMR
13 C NMR
Pawg

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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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 1.0 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 2.12 pH 1; Kub: 25 ° C (1) ACD
Koc 8.67 ib pH 2; Kub: 25 ° C (1) ACD
Koc 12.6 pH 3; Kub: 25 ° C (1) ACD
Koc 13.3 pH 4; Kub: 25 ° C (1) ACD
Koc 13.3 pH 5; Kub: 25 ° C (1) ACD
Koc 13.3 pH 6; Kub: 25 ° C (1) ACD
Koc 13.2 pH 7; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 12.5 ib pH 8; Kub: 25 ° C (1) ACD
Koc 7.85 ib pH 9; Kub: 25 ° C (1) ACD
Koc 1.76 ib pH 10; Kub: 25 ° C (1) ACD
logD -1.26 pH 1; Kub: 25 ° C (1) ACD
logD -0.65 Nws pH 2; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 3; Kub: 25 ° C (1) ACD
logD -0.47 Nws pH 4; Kub: 25 ° C (1) ACD
logD -0.46 pH 5; Kub: 25 ° C (1) ACD
logD -0.46 pH 6; Kub: 25 ° C (1) ACD
logD -0.47 Nws pH 7; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 8; Kub: 25 ° C (1) ACD
logD -0.69 pH 9; Kub: 25 ° C (1) ACD
logD -1.34 pH 10; Kub: 25 ° C (1) ACD
logP -0.464 ± 0.636 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 0.55 g / L Kub: 25 ° C (1) ACD
Loj Solubility 3.5 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 0.84 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 0.59 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 0.55 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 0.55 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 0.55 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 0.55 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 0.59 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 0.96 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 4.4 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 0.55 g / L Unbuffered Dej pH 6.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.5 x 10-3 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 9.6 x 10-3 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 2.3 x 10-3 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 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 1.5 x 10-3 mol / L pH 5; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 1.5 x 10-3 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-3 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-3 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 2.6 x 10-3 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 0.012 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-3 mol / L Unbuffered Dej pH 6.00; Kub: 25 ° C (1) ACD
Molecular Luj 367.36 ib    
pKa 9.16 ± 0.20 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 1.73 ± 0.10 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 1.68 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 217.6 ± 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 6   (1) ACD
H Txais 11   (1) ACD
H Pub 4   (1) ACD
H Pub/Acceptor Sum 15   (1) ACD
logP -0.464 ± 0.636 Kub: 25 ° C (1) ACD
Molecular Luj 367.36 ib    

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

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Qhov chaw
Polar Surface Area 147 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

Spectra muaj
13 C NMR


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