C13H19N5O6 Guanosine, 2' -O-(2-methoxyethyl)- (9CI, ACI)

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C13H19N5O6 Guanosine, 2' -O-(2-methoxyethyl)- (9CI, ACI)

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Product Detail

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Khoom Paub meej

CAS Registry Number

473278-54-5

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 341.32 ib -
Boiling Point (Predicted) 715.0 ± 70.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.81 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 13.20 ± 0.70 Feem ntau acidic kub: 25 ° C

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Canonical SMILES

O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC

Isomeric SMILES

O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C3=C(N=C2)C(=O)N=C( N) N3

InChI

InChI = 1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13( 14) 17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3, 14,16,17,21)/t6-,8-,9- , 12-/m1/s1

InChI Key

DLLBJSLIKOKFHE-WOUKDFQISA-N

1 Lwm Lub Npe rau Cov Khoom no

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

Cov khoom muaj
Optical thiab Scattering
Kub

Optical thiab Scatering

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Optical Rotatory zog -51 deg-mL/g-dm c: 1.4 g / 100 ml; Cov kuab tshuaj: Dichloromethane; 589.3nm ;ua. Kub: 25 ° C (1) CAS
Optical Rotatory zog Saib Daim Ntawv Qhia Tag Nrho   (2) CAS

(1) Wen, Ke; Phau ntawv Journal of Organic Chemistry, (2002), 67(22), 7887-7889, CAplus

(2) Wen, Ke; Phau ntawv Journal of Organic Chemistry, (2002), 67(22), 7887-7889, CAplus

Kub

Khoom Tus nqi Cov xwm txheej Source
Melting Point Saib Daim Ntawv Qhia Tag Nrho (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

Huab Cua Huab Cua

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
Kub

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

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
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 1.0 pH 2; Kub: 25 ° C (1) ACD
Koc 4.27 ib pH 3; Kub: 25 ° C (1) ACD
Koc 8.49 ib pH 4; Kub: 25 ° C (1) ACD
Koc 9.43 ib pH 5; Kub: 25 ° C (1) ACD
Koc 9.54 ib pH 6; Kub: 25 ° C (1) ACD
Koc 9.55 ib pH 7; Kub: 25 ° C (1) ACD
Koc 9.55 ib pH 8; Kub: 25 ° C (1) ACD
Koc 9.55 ib pH 9; Kub: 25 ° C (1) ACD
Koc 9.54 ib pH 10; Kub: 25 ° C (1) ACD
logD - 2.65 pH 1; Kub: 25 ° C (1) ACD
logD -1.84 Nws pH 2; Kub: 25 ° C (1) ACD
logD -1.08 Nws pH 3; Kub: 25 ° C (1) ACD
logD -0.78 Nws pH 4; Kub: 25 ° C (1) ACD
logD -0.74 Nws pH 5; Kub: 25 ° C (1) ACD
logD -0.73 pH 6; Kub: 25 ° C (1) ACD
logD -0.73 pH 7; Kub: 25 ° C (1) ACD
logD -0.73 pH 8; Kub: 25 ° C (1) ACD
logD -0.73 pH 9; Kub: 25 ° C (1) ACD
logD -0.73 pH 10; Kub: 25 ° C (1) ACD
logP -0.730 ± 0.568 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 0.44 g / L Kub: 25 ° C (1) ACD
Loj Solubility 38 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 5.5 g / L pH 2; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Loj Solubility 0.96 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 0.48 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 0.44 g / L Unbuffered Dej pH 7.20; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.3 x 10-3 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 0.11 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 0.016 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 2.8 x 10-3 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-3 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-3 mol / L Unbuffered Dej pH 7.20; Kub: 25 ° C (1) ACD
Molecular Luj 341.32 ib    
pKa 13.20 ± 0.70 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.00 ± 0.20 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 1.86 x 10-21 Torr 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 1.81 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 188.5 ± 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 11   (1) ACD
H Pub 5   (1) ACD
H Pub/Acceptor Sum 16   (1) ACD
logP -0.730 ± 0.568 Kub: 25 ° C (1) ACD
Molecular Luj 341.32 ib    

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

Cov qauv ntsig txog

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 153 A 2 (1) ACD

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

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Boiling Point 715.0 ± 70.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 109.72 ± 3.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 386.2 ± 35.7 ° 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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