![C48H54N7O8P Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – O-metyl-, 3′ – [2-cyanoethyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – O-metyl-, 3′ – [2-cyanoethyl N,N-bis(1-metyletyl)fosforamidyt] (ACI) Featured Image](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – O-metyl-, 3′ – [2-cyanoethyl N,N-bis(1-metyletyl)fosforamidyt] (ACI)
CAS-registraasjenûmer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 887.96 | - |
| pKa (Foarsein) | 7,87±0,43 | Soerste temperatuer: 25 °C |
Kanonike SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7))CC(C)N(C)
Isomere SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
YnChI
InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7)54-31-52-41-404(51545-51)(5053-5)(51545) 6)34-15-10-8-11-16-34)29-60-48(35-17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8-13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43-,47-,64?/m1/s1
InChI-kaai
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Oare nammen foar dizze stof
Adenosine,N-benzoyl-5′ -O- [bis(4-metoksyfenyl)fenylmetyl]-2′ -O-metyl-, 3′-[2-cyanoethyl bis(1-methylethyl)fosforamidyt] (9CI); 5′-O-(4,4′-dimethoxytrityl)-N6-benzoyl-2′ -O-metyladenosine 3′-(2-cyanoethylN,N-diisopropylfosforamidyt)
Spektra beskikber
13C NMR
Hetero NMR
Mis
Beskikbere eigenskippen
Biologysk
Gemysk
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 4050 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.08 x 105 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.00 x 106 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.10 x 105 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 60800 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Koc | 1830 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 5,78 x 105 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 1,4 x 10-5 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,014 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-4 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,3 x 10-5 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-5 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,3 x 10-5 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,3 x 10-5 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-5 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,5 x 10-5 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,8 x 10-4 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 9,8 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,7 x 10-5 g/L | Unbufferd wetter pH 6.99; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,6 x 10-8 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,6 x 10-5 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,0 x 10-7 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,0 x 10-8 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,9 x 10-8 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,5 x 10-8 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,5 x 10-8 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,9 x 10-8 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,1 x 10-8 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,1 x 10-7 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,9 x 10-8 mol/L | Unbufferd wetter pH 6.99; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 887.96 | ||
| pKa | 7,87±0,43 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 19 | (1) ACD | |
| H-akseptors | 15 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 16 | (1) ACD | |
| logP | 9.038±0.723 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 887.96 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Boarne fan 'e tastân |
| Poaloerflak | 178 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
| Koade | Gefaarferklearring | Boarne |
| H335 | Kin yrritaasje fan 'e luchtwegen feroarsaakje | Ekspert gearstald |
| Koade | Gefaarferklearring | Boarne |
| H331 | Giftich as ynademe | Ekspert gearstald |
| H319 | Veroarsaket slimme eachirritaasje | Ekspert gearstald |
| H315 | Feroarsaket hûdirritaasje | Ekspert gearstald |
| H311 | Giftich yn kontakt mei de hûd | Ekspert gearstald |
| H301+H311+H331 | Giftich by ynslikken, yn kontakt mei de hûd of by ynademing | Ekspert gearstald |
| H301 | Giftich as it ynslokt wurdt | Ekspert gearstald |
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