C33H35N3O8 Cytidine, N-acetyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI)

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C33H35N3O8 Cytidine, N-acetyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI)

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Product Detail

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Molecular Luj 601.65 ib -
Ceev (Predicted) 1.28 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 10.19 ± 0.20 Feem ntau acidic kub: 25 ° C

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Canonical SMILES O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O) )C2OC)NC(=O)C
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)N=C(NC(C)=O)C =C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI = 1S/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30(42-4)29(38)27(44-31)20- 43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23)24-12-16-26(41-3)17- 13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37,39)/t27-,29-,30-,31-/m1/s1
InChI Key
FINUHOJILDNELQ-PMFUCWTESA-N
1 Lwm Lub Npe rau Cov Khoom no
N-Acetyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methylcytidine (ACI)

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Qhov ntom
Lipinski
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Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 8.87 ib pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 27.8 ib pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 171 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 515 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 650 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 668 ib pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 668 ib pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 657 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 560 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 229 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 48.6 ib pH 1; Kub: 25 ° C (1) ACD
Koc 152 pH 2; Kub: 25 ° C (1) ACD
Koc 935 ua pH 3; Kub: 25 ° C (1) ACD
Koc 28 20 pH 4; Kub: 25 ° C (1) ACD
Koc ib 3560 pH 5; Kub: 25 ° C (1) ACD
Koc ib 3660 pH 6; Kub: 25 ° C (1) ACD
Koc ib 3660 pH 7; Kub: 25 ° C (1) ACD
Koc 3600 ib pH 8; Kub: 25 ° C (1) ACD
Koc ib 3070 pH 9; Kub: 25 ° C (1) ACD
Koc 1250 pH 10; Kub: 25 ° C (1) ACD
logD 2.14 pH 1; Kub: 25 ° C (1) ACD
logD 2.64 ib pH 2; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logD 3.43 ib pH 3; Kub: 25 ° C (1) ACD
logD 3.91 ib pH 4; Kub: 25 ° C (1) ACD
logD 4.01 Nws pH 5; Kub: 25 ° C (1) ACD
logD 4.02 ib pH 6; Kub: 25 ° C (1) ACD
logD 4.02 ib pH 7; Kub: 25 ° C (1) ACD
logD 4.01 Nws pH 8; Kub: 25 ° C (1) ACD
logD 3.94 ib pH 9; Kub: 25 ° C (1) ACD
logD 3.55 Nws pH 10; Kub: 25 ° C (1) ACD
logP 4.021 ± 0.768 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.3 x 10-3 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.10 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 0.032 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 5.2 x 10-3 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1.7 x 10-3 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-3 g/L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 1.3 x 10-3 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.3 x 10-3 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 1.3 x 10-3 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.6 x 10-3 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 1.3 x 10-3 g / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 2.2 x 10-6 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.7 x 10-4 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 5.3 x 10-5 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 8.6 x 10-6 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-6 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 2.3 x 10-6 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 2.2 x 10-6 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 2.2 x 10-6 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 2.2 x 10-6 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 2.6 x 10-6 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 6.4 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 2.2 x 10-6 mol / L Unbuffered Dej pH 6.99; Kub: 25 ° C (1) ACD
Molecular Luj 601.65 ib    
pKa 10.19 ± 0.20 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.57 ± 0.20 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 1.28 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 466.5 ± 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

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Dawb Rotatable Bonds 11   (1) ACD
H Txais 11   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 13   (1) ACD
logP 4.021 ± 0.768 Kub: 25 ° C (1) ACD
Molecular Luj 601.65 ib    

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

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Polar Surface Area 128 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
13 C NMR


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