![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) Uitgelichte afbeelding](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 | Zuurste temperatuur: 25 °C |
Canonieke GLIMLACHEN
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] (9CI)
Eigenschappen beschikbaar
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 Conditiebron |
| Koc 312 pH 1;Temperatuur: 25 °C (1) ACD |
| Koc 6630 pH 2;Temperatuur: 25 °C (1) ACD |
| Koc 60400 pH 3;Temperatuur: 25 °C (1) ACD |
| Koc 1,84 x 105 pH 4;Temperatuur: 25 °C (1) ACD |
| Koc 2,31 x 105 pH 5;Temperatuur: 25 °C (1) ACD |
| Koc 2,37 x 105 pH 6;Temperatuur: 25 °C (1) ACD |
| Koc 2,35 x 105 pH 7;Temperatuur: 25 °C (1) ACD |
| Koc 2,12 x 105 pH 8;Temperatuur: 25 °C (1) ACD |
| Koc 1,08 x 105 pH 9;Temperatuur: 25 °C (1) ACD |
| Koc 20200 pH 10;Temperatuur: 25 °C (1) ACD |
| logD 4,47 pH 1;Temperatuur: 25 °C (1) ACD |
| logD 5,80 pH 2;Temperatuur: 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 uur | 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 |
| Massa-oplosbaarheid | 0,022 g/l | pH 1;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,0 x 10-3 g/l | pH 2;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,2 x 10-4 g/l | pH 3;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,9 x 10-5 g/l | pH 4;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,1 x 10-5 g/l | pH 5;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,0 x 10-5 g/l | pH 6;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,0 x 10-5 g/l | pH 7;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,3 x 10-5 g/l | pH 8;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 6,5 x 10-5 g/l | pH 9;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,5 x 10-4 g/l | pH 10;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 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 | Zuurste 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 draaibare obligaties | 18 | (1) ACD | |
| H Acceptanten | 15 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptorsom | 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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