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C30H29FN2O7 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)
| Pangunang Pisikal nga mga Kinaiya | Bili | kahimtang |
| Molekular nga Timbang | 548.56 | - |
| Punto sa Pagkatunaw (Eksperimental) | 118-120 °C | - |
| Densidad (Gitagna) | 1.38±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Gitagna) | 9.39±0.10 | Labing Acid nga 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
Yawe sa InChI
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 Ubang Ngalan alang niini nga Substansya
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′-fluorouridine (ACI)
Mga kabtangan nga magamit
Thermal
Thermal
| Property | Bili | kahimtang | Tinubdan |
| Punto sa Pagkatunaw | 118-120 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus
Magamit ang spectra
1H NMR
13C NMR
| Mga kabtangan nga magamit |
| Biyolohikal |
| Kemikal |
| Densidad |
| Lipinski |
| May Kalabutan sa Istruktura |
Biyolohikal
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 3580 | pH 1; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 2; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 3; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 4; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 5; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3580 | pH 6; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3570 | pH 7; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 3430 | pH 8; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 2500 | pH 9; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 689 | pH 10; Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 12200 | pH 1; Temperatura: 25 °C | (1) ACD |
| Si Koc | 12200 | pH 2; Temperatura: 25 °C | (1) ACD |
| Si Koc | 12200 | pH 3; Temperatura: 25 °C | (1) ACD |
| Si Koc | 12200 | pH 4; Temperatura: 25 °C | (1) ACD |
| Si Koc | 12200 | pH 5; Temperatura: 25 °C | (1) ACD |
| Si Koc | 12200 | pH 6; Temperatura: 25 °C | (1) ACD |
| Si Koc | 12100 | pH 7; Temperatura: 25 °C | (1) ACD |
| Si Koc | 11700 | pH 8; Temperatura: 25 °C | (1) ACD |
| Si Koc | 8480 | pH 9; Temperatura: 25 °C | (1) ACD |
| Si Koc | 2340 | pH 10; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 1; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 2; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 3; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 4; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 5; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 6; Temperatura: 25 °C | (1) ACD |
| logD | 4.98 | pH 7; Temperatura: 25 °C | (1) ACD |
| logD | 4.96 | pH 8; Temperatura: 25 °C | (1) ACD |
| logD | 4.82 | pH 9; Temperatura: 25 °C | (1) ACD |
| logD | 4.26 | pH 10; Temperatura: 25 °C | (1) ACD |
| logP | 4.979±0.563 | Temperatura: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 9.9 x 10-5 g/L | Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.9 x 10-5 g/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-4 g/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.0 x 10-4 g/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Mass Solubility | 9.9 x 10-5 g/L | Walay Buffered nga Tubig pH 7.00; Temperatura: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.8 x 10-7 mol/L | Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 2.5 x 10-7 mol/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 9.2 x 10-7 mol/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.8 x 10-7 mol/L | Walay Buffered nga Tubig pH 7.00; Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 548.56 | ||
| pKa | 9.39±0.10 | Labing Acid nga Temp: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densidad
| Property | Bili | kahimtang | Tinubdan |
| Densidad | 1.38±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volume sa Molar | 395.8±5.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Bili | kahimtang | Tinubdan |
| Libre nga Rotatable Bonds | 10 | (1) ACD | |
| H Mga tigdawat | 9 | (1) ACD | |
| H Mga Donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 11 | (1) ACD | |
| logP | 4.979±0.563 | Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 548.56 |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
May Kalabutan sa Istruktura
| Property | Bili | kahimtang | Tinubdan |
| Polar Surface Area | 107 A2 | (1) ACD | |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Magamit ang spectra
1H NMR
13C NMR
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