C30H29FN2O7 Uridine, 5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)

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C30H29FN2O7 Uridine, 5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)

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Product Detail

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Molecular Luj 548.56 ib -
Melting Point (Kev sim) 118-120 ° C -
Ceev (Predicted) 1.38 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 9.39 ± 0.10 Feem ntau acidic kub: 25 ° C

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Canonical SMILES O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C= C5)C(O)C2F
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C(=O)NC(=O)C=C2)(C3= CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H29FN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38- 2) 15-11-21) 39-18-24-27(35)26(31)28(40-24)33
-17-16-25(34)32-29(33)36/h3-17,24,26-28,35H,18H2,1-2H3,(H,32,34,36)/t24-,26- , 27-,28-/m1/s1
InChI Key
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 Lwm Lub Npe rau Cov Khoom no
5'-O-[Bis (4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluorouridine (ACI)

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Melting Point 118-120 ° C (1) CAS

(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR

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Tshuaj
Qhov ntom
Lipinski
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Bioconcentration Factor ib 3580 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3580 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3580 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3580 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3580 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3580 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3570 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3430 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2500 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 689 ib pH 10; Kub: 25 ° C (1) ACD

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

Tshuaj

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Koc 12200 Nws pH 1; Kub: 25 ° C (1) ACD
Koc 12200 Nws pH 2; Kub: 25 ° C (1) ACD
Koc 12200 Nws pH 3; Kub: 25 ° C (1) ACD
Koc 12200 Nws pH 4; Kub: 25 ° C (1) ACD
Koc 12200 Nws pH 5; Kub: 25 ° C (1) ACD
Koc 12200 Nws pH 6; Kub: 25 ° C (1) ACD
Koc 12 100 pH 7; Kub: 25 ° C (1) ACD
Koc 11700 Nws pH 8; Kub: 25 ° C (1) ACD
Koc ib 8480 pH 9; Kub: 25 ° C (1) ACD
Koc 2340 ib pH 10; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 1; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 2; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 3; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 4; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 5; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 6; Kub: 25 ° C (1) ACD
logD 4.98 ib pH 7; Kub: 25 ° C (1) ACD
logD 4.96 ib pH 8; Kub: 25 ° C (1) ACD
logD 4.82 ib pH 9; Kub: 25 ° C (1) ACD
logD 4.26 pH 10; Kub: 25 ° C (1) ACD
logP 4.979 ± 0.563 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 9.9 x 10-5 g / L Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 9.9 x 10-5 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-4 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 5.0 x 10-4 g/L pH 10; Kub: 25 ° C (1) ACD

 

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Loj Solubility 9.9 x 10-5 g / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.8 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 2.5 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 9.2 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 548.56 ib    
pKa 9.39 ± 0.10 Feem ntau acidic 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 1.38 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 395.8 ± 5.0 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 10   (1) ACD
H Txais 9   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 11   (1) ACD
logP 4.979 ± 0.563 Kub: 25 ° C (1) ACD
Molecular Luj 548.56 ib    

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

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Polar Surface Area 107 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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