![C44H53FN7O8 Guanosine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H53FN7O8 Guanosine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI) Hoofdafbeelding](https://www.csnvchem.com/uploads/C44H53FN7O8.png)
C44H53FN7O8 Guanosine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)
CAS-registratienummer
144089-97-4
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Moleculair gewicht | 857,91 | - |
| pKa (voorspeld) | 9,16±0,20 | 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= NC=6C(=O)N=C(NC(=O)C(C)C)NC65)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)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C =C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI= 1S/C44H53FN7O8P/c1-27(2)40(53)49-43-48-39-37(41(54)50-43)47-26-51(39)42-36(45)38(60-61(58-24-12-23-46)52(28(3)4)29(5) 6)35(59-42)25-57-44(30-13-10-9-11-14-30,31-15-19-33(55-7)20-16- 31)32-17-21-34(56-8)22-18-32/u9-11,13-22,26-29,35-36,38,42H,12, 24-25H2,1-8H3,(H2,48,49,50,53,54)/t35-,36-,38-,42-,61?/m1/s1
InChI-sleutel
KJFUMXZZVYMQEU-AOCJBPQJSA-N
1 Andere naam voor deze stof
Guanosine, 5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′-fluor-N-(2-methyl-1-oxopropyl)-, 3′-[2-cyaanethylbis(1-methylethyl)fosforamidiet] (9Cl)
Beschikbare eigendommen
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 298 | pH 1; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 6350 | pH 2; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 57800 | pH 3; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,76 x 105 | pH 4; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 2,21 x 105 | pH 5; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 2,26 x 105 | pH 6; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 2,24 x 105 | pH 7; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 2,03 x 105 | pH 8; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,04 x 105 | pH 9; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 19300 | 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 312 pH 1; Temp: 25 °C (1) ACD |
| Koc 6630 pH 2; Temp: 25 °C (1) ACD |
| Koc 60400 pH 3; Temp: 25 °C (1) ACD |
| Koc 1,84 x 105 pH 4; Temp: 25 °C (1) ACD |
| Koc 2,31 x 105 pH 5; Temp: 25 °C (1) ACD |
| Koc 2,37 x 105 pH 6; Temp: 25 °C (1) ACD |
| Koc 2,35 x 105 pH 7; Temp: 25 °C (1) ACD |
| Koc 2,12 x 105 pH 8; Temp: 25 °C (1) ACD |
| Koc 1,08 x 105 pH 9; Temp: 25 °C (1) ACD |
| Koc 20200 pH 10; Temp: 25 °C (1) ACD |
| logD 4,47 pH 1; Temp: 25 °C (1) ACD |
| logD 5,80 pH 2; Temp: 25 °C (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logD | 6.76 | pH 3; temperatuur: 25 °C | (1) ACD |
| logD | 7.24 | pH 4; temperatuur: 25 °C | (1) ACD |
| logD | 7.34 | pH 5; temperatuur: 25 °C | (1) ACD |
| logD | 7.35 | pH 6; temperatuur: 25 °C | (1) ACD |
| logD | 7.35 | pH 7; temperatuur: 25 °C | (1) ACD |
| logD | 7.30 | pH 8; temperatuur: 25 °C | (1) ACD |
| logD | 7.01 | pH 9; temperatuur: 25 °C | (1) ACD |
| logD | 6.28 | pH 10; temperatuur: 25 °C | (1) ACD |
| logP | 7,351±0,713 | Temperatuur: 25 °C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 3,0 x 10-5 g/L | Temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 0,022 g/L | pH 1; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,0 x 10-3 g/L | pH 2; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,2 x 10-4 g/L | pH 3; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,9 x 10-5 g/L | pH 4; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,1 x 10-5 g/L | pH 5; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,0 x 10-5 g/L | pH 6; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,0 x 10-5 g/L | pH 7; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,3 x 10-5 g/L | pH 8; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 6,5 x 10-5 g/L | pH 9; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,5 x 10-4 g/L | pH 10; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,0 x 10-5 g/L | Ongebufferd water pH 7,00; temperatuur: 25 °C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 3,5 x 10-8 mol/L | Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,6 x 10-5 mol/L | pH 1; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,2 x 10-6 mol/L | pH 2; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,4 x 10-7 mol/L | pH 3; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 4,5 x 10-8 mol/L | pH 4; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,6 x 10-8 mol/L | pH 5; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,5 x 10-8 mol/L | pH 6; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,5 x 10-8 mol/L | pH 7; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,9 x 10-8 mol/L | pH 8; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 7,6 x 10-8 mol/L | pH 9; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 4,1 x 10-7 mol/L | pH 10; temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 3,5 x 10-8 mol/L | Ongebufferd water pH 7,00; temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 857,91 | ||
| pKa | 9,16±0,20 | 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 | Conditiebron |
| Polair oppervlak | 184 A2 | (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 | 18 | (1) ACD | |
| H-acceptanten | 15 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptant Som | 17 | (1) ACD | |
| logP | 7,351±0,713 | Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 857,91 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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