C41H51N5O8Si Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI, )

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C41H51N5O8Si Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI, )

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Product Detail

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Molecular Luj 769.96 ib -
Ceev (Predicted) 1.25 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 9.16 ± 0.20 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6= CC=C(OC)C=C6)C(O)C3O[Si](C)(C)C(C)(C)C
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C3= C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)) C=C5)C6=CC=CC=C6
InChI
InChI = 1S/C41H51N5O8Si/c1-25(2)36(48)44-39-43-35-32(37(49)45-39)42-24-46(35)38-34(54-55( 8,9) 40(3,4)5)33(47)31(53-38)23-52-41(2 6-13-11-10-12-14-26,27-15-19-29) (50-6) 20-16-27) 28-17-21-30(51-7)22-18-28/h10-22-24-25,31,33-34,38,47H,23H2,1 -9H3,(H2,43,44,45,
48,49)/t31-,33-,34-,38-/m1/s1
InChI Key
JMCNKJFOIJGYRG-CJEGOSRCSA-N
1 Lwm Lub Npe rau Cov Khoom no
5'-O-[Bis (4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl) guanosine (ACI)

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Pawg

Huab Cua Huab Cua

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 1.38 x 105 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3.53 x 105 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4.18 x 105 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4.26 x 105 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4.26 x 105 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4.26 x 105 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4.21 x 105 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3.77 x 105 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.86 x 105 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3 3800 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 1.21 x 105 pH 1; Kub: 25 ° C (1) ACD
Koc 3.08 x 105 pH 2; Kub: 25 ° C (1) ACD
Koc 3.65 x 105 pH 3; Kub: 25 ° C (1) ACD
Koc 3.72 x 105 pH 4; Kub: 25 ° C (1) ACD
Koc 3.73 x 105 pH 5; Kub: 25 ° C (1) ACD
Koc 3.72 x 105 pH 6; Kub: 25 ° C (1) ACD
Koc 3.68 x 105 pH 7; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 3.30 x 105 pH 8; Kub: 25 ° C (1) ACD
Koc 1.62 x 105 pH 9; Kub: 25 ° C (1) ACD
Koc 2 9600 pH 10; Kub: 25 ° C (1) ACD
logD 7.22 ib pH 1; Kub: 25 ° C (1) ACD
logD 7.63 ib pH 2; Kub: 25 ° C (1) ACD
logD 7.70 ib pH 3; Kub: 25 ° C (1) ACD
logD 7.71 ib pH 4; Kub: 25 ° C (1) ACD
logD 7.71 ib pH 5; Kub: 25 ° C (1) ACD
logD 7.71 ib pH 6; Kub: 25 ° C (1) ACD
logD 7.70 ib pH 7; Kub: 25 ° C (1) ACD
logD 7.66 ib pH 8; Kub: 25 ° C (1) ACD
logD 7.35 Nws pH 9; Kub: 25 ° C (1) ACD
logD 6.61 ib pH 10; Kub: 25 ° C (1) ACD
logP 7.710 ± 0.709 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 2.7 x 10-5 g/L Kub: 25 ° C (1) ACD
Loj Solubility 8.5 x 10-5 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 3.3 x 10-5 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-5 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 2.7 x 10-5 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 2.7 x 10-5 g/L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 2.7 x 10-5 g/L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-5 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-5 g/L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 6.2 x 10-5 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 3.5 x 10-4 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 2.8 x 10-5 g / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 3.5 x 10-8 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-7 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 4.3 x 10-8 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 3.6 x 10-8 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 3.5 x 10-8 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 3.5 x 10-8 mol / L pH 5; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 3.5 x 10-8 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 3.6 x 10-8 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 4.0 x 10-8 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 8.1 x 10-8 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 4.5 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 3.6 x 10-8 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 769.96 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 1.25 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 615.5 ± 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 14   (1) ACD
H Txais 13   (1) ACD
H Pub 3   (1) ACD
H Pub/Acceptor Sum 16   (1) ACD
logP 7.710 ± 0.709 Kub: 25 ° C (1) ACD
Molecular Luj 769.96 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 155A 2 (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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