![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) Udvalgt billede](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 registreringsnummer
199593-09-4
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 801,87 | - |
| pKa (forudsagt) | 10,18±0,20 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
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
Isomere SMIL
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-,57a/m1/s1
InChI nøgle
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Andet navn for dette stof
Cytidin,N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2' -O-methyl-, 3'- [2-cyanoethyl-bis(1-methylethyl)phosphoramidit] (9Cl)
Egenskaber til rådighed
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 4,77 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 50,1 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2190 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 21700 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 35700 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 37800 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 37900 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 37300 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 31400 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 12300 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendomsværdi Tilstand Kilde |
| 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 |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 6.09 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 6,33 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 6,33 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 6,32 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 6,25 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 5,84 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 6,329±0,771 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,8 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,14 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-3 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,2 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,9 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,8 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,8 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,8 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,6 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,8 x 10-4 g/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 2,3 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-3 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,9 x 10-6 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,0 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,4 x 10-7 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10-7 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10-7 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10-7 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,8 x 10-7 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,0 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10-7 mol/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molekylvægt | 801,87 | ||
| pKa | 10,18±0,20 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 18 | (1) ACD | |
| H Acceptorer | 14 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 15 | (1) ACD | |
| logP | 6,329±0,771 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 801,87 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand Kilde |
| Polar overfladeareal | 167 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
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