![C30H29FN2O7 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C30H29FN2O7 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 548.56 | - |
| Melting Point (Experimental) | 118-120 °C | - |
| Density (Predicted) | 1.38±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 9.39±0.10 | Most Acidic Temp: 25 °C |
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 Other Name for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′-fluorouridine (ACI)
Properties available
Thermal
Thermal
| Property | Value | Condition | Source |
| Melting Point | 118-120 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus
Spectra available
1H NMR
13C NMR
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 3580 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3570 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3430 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2500 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 689 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 12200 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 12200 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 12200 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 12200 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 12200 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 12200 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 12100 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 11700 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 8480 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 2340 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.98 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.96 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.82 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4.26 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.979±0.563 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 9.9 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.0 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 9.9 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.8 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.5 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 9.2 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 548.56 | ||
| pKa | 9.39±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.38±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 395.8±5.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 10 | (1) ACD | |
| H Acceptors | 9 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 11 | (1) ACD | |
| logP | 4.979±0.563 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 548.56 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 107 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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