![C39H46FN4O8P Uridine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H46FN4O8P Uridine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI) Hoofdafbeelding](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine.png)
C39H46FN4O8P Uridine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)
CAS-registratienummer
146954-75-8
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Moleculair gewicht | 748,78 | - |
| pKa (voorspeld) | 9,39±0,10 | Meest zure temperatuur: 25 °C |
Canonieke SMILES
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(=O)NC5=O)N(C(C)C)C(C)C
Isomere GLIMLACHEN
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](F)[C@@H](O1)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/C39H46FN4O8P/c1-26(2)44(27(3)4)53(50-24-10-22-41)52-36-33(51-37(35(36)40)43-23-21-34(45)42-38(43)46)25-49-39(28-11 -8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-3 0/u7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1-6H3,(H,42,45,46)/t3 3-,35-,36-,37-,53?/m1/s1
InChI-sleutel
HQHQPAYRJJMYQX-DJTPZYMWSA-N
1 Andere naam voor deze stof
Uridine, 5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′-fluor-, 3′ - [2-cyaanethylbis(1-methylethyl)fosforamidiet] (9Cl)
Beschikbare eigendommen
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 457 | pH 1; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 3690 | pH 2; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 27700 | pH 3; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 82900 | pH 4; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,04 x 105 | pH 5; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,06 x 105 | pH 6; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,06 x 105 | pH 7; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,02 x 105 | pH 8; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 76200 | pH 9; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 22000 | pH 10; temperatuur: 25 °C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendomswaarde Conditie Bron |
| Koc 592 pH 1; Temp: 25 °C (1) ACD |
| Koc 4790 pH 2; Temp: 25 °C (1) ACD |
| Koc 36000 pH 3; Temp: 25 °C (1) ACD |
| Koc 1,07 x 105 pH 4; Temp: 25 °C (1) ACD |
| Koc 1,34 x 105 pH 5; Temp: 25 °C (1) ACD |
| Koc 1,38 x 105 pH 6; Temp: 25 °C (1) ACD |
| Koc 1,37 x 105 pH 7; Temp: 25 °C (1) ACD |
| Koc 1,33 x 105 pH 8; Temp: 25 °C (1) ACD |
| Koc 98800 pH 9; Temp: 25 °C (1) ACD |
| Koc 28600 pH 10; Temp: 25 °C (1) ACD |
| logD 4,55 pH 1; Temp: 25 °C (1) ACD |
| logD 5,46 pH 2; Temp: 25 °C (1) ACD |
| logD 6,33 pH 3; Temp: 25 °C (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logD | 6.81 | pH 4; temperatuur: 25 °C | (1) ACD |
| logD | 6.91 | pH 5; temperatuur: 25 °C | (1) ACD |
| logD | 6.92 | pH 6; temperatuur: 25 °C | (1) ACD |
| logD | 6.92 | pH 7; temperatuur: 25 °C | (1) ACD |
| logD | 6,90 | pH 8; temperatuur: 25 °C | (1) ACD |
| logD | 6.77 | pH 9; temperatuur: 25 °C | (1) ACD |
| logD | 6.23 | pH 10; temperatuur: 25 °C | (1) ACD |
| logP | 6,918±0,641 | Temperatuur: 25 °C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 2,2 x 10-5 g/L | Temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 5,1 x 10-3 g/L | pH 1; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 6,3 x 10-4 g/L | pH 2; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 8,2 x 10-5 g/L | pH 3; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,8 x 10-5 g/L | pH 4; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,2 x 10-5 g/L | pH 5; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,2 x 10-5 g/L | pH 6; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,2 x 10-5 g/L | pH 7; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,2 x 10-5 g/L | pH 8; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,0 x 10-5 g/L | pH 9; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,0 x 10-4 g/L | pH 10; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,2 x 10-5 g/L | Ongebufferd water pH 7,00; temperatuur: 25 °C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 2,9 x 10-8 mol/L | Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 6,8 x 10-6 mol/L | pH 1; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 8,4 x 10-7 mol/L | pH 2; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,1 x 10-7 mol/L | pH 3; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,7 x 10-8 mol/L | pH 4; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,0 x 10-8 mol/L | pH 5; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,9 x 10-8 mol/L | pH 6; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,9 x 10-8 mol/L | pH 7; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,0 x 10-8 mol/L | pH 8; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 4,0 x 10-8 mol/L | pH 9; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-7 mol/L | pH 10; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,9 x 10-8 mol/L | Ongebufferd water pH 7,00; temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Moleculair gewicht | 748,78 | ||
| pKa | 9,39±0,10 | Meest zure temperatuur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Meest basale temperatuur: 25 °C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare obligaties | 17 | (1) ACD | |
| H-acceptanten | 12 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptant Som | 13 | (1) ACD | |
| logP | 6,918±0,641 | Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 748,78 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Polair oppervlak | 145 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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