![C42H52N5O9P Cytidin, N-acetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3'- [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidin, N-acetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3'- [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] ( ACI) Featured Image](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Cytidin, N-acetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3'- [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] ( ACI)
CAS Registréierungsnummer
199593-09-4
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 801,87 | - |
| pKa (virausgesot) | 10,18 ± 0,20 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5 =CC=C(OC)C=C5)N(C(C)C)C(C)C
Isomeric 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(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC =C(OC)C=C4 )C5=CC=CC=C5
InChI
InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8) 46-25-23-37(44-30(5)48)45-41(46)49)27-53 -42(31-13-10-9-11-14-31,32-15-19- 34(50-6)20-16-32)33-17-21-35(51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H, 12,26-27H2,1-8H3,(H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1
InChI Schlëssel
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Aneren Numm fir dës Substanz
Cytidin,N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3'- [2-cyanoethyl bis(1-methylethyl)phosphoramidit] (9CI)
Eegeschafte verfügbar
Biologesch
Chemesch
Lipinski
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 4,77 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 50.1 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2190 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 21700 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 35700 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 37 800 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 37 900 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 37 300 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 31400 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 12 300 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property Wäert Conditioun Quell |
| Koc 8,29 pH 1;Temperatur: 25 °C (1) ACD |
| Koc 87,1 pH 2;Temperatur: 25 °C (1) ACD |
| Koc 3800 pH 3;Temperatur: 25 °C (1) ACD |
| Koc 37700 pH 4;Temperatur: 25 °C (1) ACD |
| Koc 62000 pH 5;Temperatur: 25 °C (1) ACD |
| Koc 65700 pH 6;Temperatur: 25 °C (1) ACD |
| Koc 65900 pH 7;Temperatur: 25 °C (1) ACD |
| Koc 64700 pH 8;Temperatur: 25 °C (1) ACD |
| Koc 54500 pH 9;Temperatur: 25 °C (1) ACD |
| Koc 21400 pH 10;Temperatur: 25 °C (1) ACD |
| logD 2,43 pH 1;Temperatur: 25 °C (1) ACD |
| logD 3,45 pH 2;Temperatur: 25 °C (1) ACD |
| logD 5,09 pH 3;Temperatur: 25 °C (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| log D | 6.09 | pH 4;Temperatur: 25 °C | (1) ACD |
| log D | 6.30 | pH 5;Temperatur: 25 °C | (1) ACD |
| log D | 6,33 | pH 6;Temperatur: 25 °C | (1) ACD |
| log D | 6,33 | pH 7;Temperatur: 25 °C | (1) ACD |
| log D | 6.32 | pH 8;Temperatur: 25 °C | (1) ACD |
| log D | 6.25 | pH 9;Temperatur: 25 °C | (1) ACD |
| log D | 5,84 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 6,329 ± 0,771 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 1,8 x 10-4 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,4 g/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,14 g/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,1 x 10-3 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,2 x 10-4 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,9 x 10-4 g/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,8 x 10-4 g/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,8 x 10-4 g/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,8 x 10-4 g/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,2 x 10-4 g/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,6 x 10-4 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,8 x 10-4 g/l | Ongebuffert Waasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 2,3 x 10-7 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-3 mol/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,9 x 10-6 mol/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,0 x 10-7 mol/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,4 x 10-7 mol/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,3 x 10-7 mol/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,3 x 10-7 mol/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,3 x 10-7 mol/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,8 x 10-7 mol/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,0 x 10-7 mol/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,3 x 10-7 mol/l | Ongebuffert Waasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molekulare Gewiicht | 801,87 | ||
| pKa | 10,18 ± 0,20 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 18 | (1) ACD | |
| H Akzepter | 14 | (1) ACD | |
| H Donateuren | 1 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 15 | (1) ACD | |
| logP | 6,329 ± 0,771 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 801,87 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Immobilie | Wäert | Conditioun Quell |
| Polar Fläch Beräich | 167 A2 | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
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