![C30H29FN2O7 Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-(9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H29FN2O7 Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-(9CI, ACI) Fremhævet billede](https://cdn.globalso.com/nvchem/C30H29FN2O7-Uridine.jpg)
C30H29FN2O7 Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-(9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 548,56 | - |
| Smeltepunkt (eksperimentelt) | 118-120 °C | - |
| Densitet (forudsagt) | 1,38±0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 9,39±0,10 | Mest sure temperatur: 25 °C |
Kanoniske 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
Isomere 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-nøgle
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 Andet navn for dette stof
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′-fluoruridin (ACI)
Tilgængelige ejendomme
Termisk
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Smeltepunkt | 118-120 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nukleosider, nukleotider og nukleinsyrer, (2018), 37(4), 232-247, CAplus
Tilgængelige spektre
1H-NMR
13C NMR
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 3580 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3570 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3430 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2500 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 689 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 12200 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 12100 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 11700 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 8480 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 2340 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 4,98 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4,96 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 4,82 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 4.26 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,979±0,563 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 9,9 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,4 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,0 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Masseopløselighed | 9,9 x 10-5 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 1,8 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,5 x 10-7 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 9,2 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 548,56 | ||
| pKa | 9,39±0,10 | Mest sure temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,38±0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 395,8±5,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 10 | (1) ACD | |
| H-acceptorer | 9 | (1) ACD | |
| H-donorer | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 11 | (1) ACD | |
| logP | 4,979±0,563 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 548,56 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 107 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
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