C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)

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C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)

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Product Detail

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Molecular Luj 669.72 ib -
Density (Tswv Ntuj) 1.35 ± 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(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6= CC=C(OC)C=C6)C(O)C3OC
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[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/C36H39N5O8/c1-21(2)32(43)39-35-38-31-28(33(44)40-35)37-20-41(31)34-30(47-5) 29(42)27(49-34)19-48-36(22-9-7-6-8-10-2 2,23-11-15-25(45-3)16-12-23)24 13-17-26(46-4)18-14-24/h6-18,20-21,27,29-30,34,42H,19H2,1-5H3,(H2,38,39,40, 43,44)/t27-,29-,30-,34 ib
-/m1/s1
InChI Key
ISQLJOGRNUQHJX-WIFIACMTSA-N
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5'-O-[Bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-N-(2-methyl-1-oxopropyl)guanosine (ACI)

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Lipinski
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Bioconcentration Factor 797 ib pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2030 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2400 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2450 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2450 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2450 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 24 20 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2170 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1070 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 195 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 3 020 pH 1; Kub: 25 ° C (1) ACD
Koc ib 7680 pH 2; Kub: 25 ° C (1) ACD
Koc 9100 ib pH 3; Kub: 25 ° C (1) ACD
Koc 9270 ua pH 4; Kub: 25 ° C (1) ACD
Koc 9290 ua pH 5; Kub: 25 ° C (1) ACD
Koc ib 9280 pH 6; Kub: 25 ° C (1) ACD
Koc ib 9170 pH 7; Kub: 25 ° C (1) ACD
Koc ib 8220 pH 8; Kub: 25 ° C (1) ACD
Koc 4 050 pH 9; Kub: 25 ° C (1) ACD
Koc 737 ib pH 10; Kub: 25 ° C (1) ACD
logD 4.27 ib pH 1; Kub: 25 ° C (1) ACD
logD 4.68 ib pH 2; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logD 4.75 ib pH 3; Kub: 25 ° C (1) ACD
logD 4.76 ib pH 4; Kub: 25 ° C (1) ACD
logD 4.76 ib pH 5; Kub: 25 ° C (1) ACD
logD 4.76 ib pH 6; Kub: 25 ° C (1) ACD
logD 4.76 ib pH 7; Kub: 25 ° C (1) ACD
logD 4.71 ib pH 8; Kub: 25 ° C (1) ACD
logD 4.40 Nws pH 9; Kub: 25 ° C (1) ACD
logD 3.66 ib pH 10; Kub: 25 ° C (1) ACD
logP 4.763 ± 0.722 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 3.1 x 10-4 g / L Kub: 25 ° C (1) ACD
Loj Solubility 9.4 x 10-4 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 x 10-4 g/L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 3.5 x 10-4 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 7.4 x 10-4 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 3.9 x 10-3 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 4.6 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-6 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 5.5 x 10-7 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 4.7 x 10-7 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 4.6 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 4.6 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 4.6 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 4.6 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 5.2 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-6 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 5.8 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 4.6 x 10-7 mol / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molecular Luj 669.72 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 1.35 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 494.4 ± 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 12   (1) ACD
H Txais 13   (1) ACD
H Pub 3   (1) ACD
H Pub/Acceptor Sum 16   (1) ACD
logP 4.763 ± 0.722 Kub: 25 ° C (1) ACD
Molecular Luj 669.72 ib    

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

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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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