![C41H49FN5O8P Cytidin, N-acetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – deoxy-2'-fluor-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H49FN5O8P Cytidin, N-acetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – deoxy-2'-fluor-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) phosphor amidit] (ACI) Udvalgt billede](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine.png)
C41H49FN5O8P Cytidin, N-acetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – deoxy-2'-fluor-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)
CAS registreringsnummer
159414-99-0
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 789,83 | - |
| pKa (forudsagt) | 10,11±0,20 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(= NC5=O)NC(=O)C)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](F)[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/C41H49FN5O8P/c1-27(2)47(28(3)4)56(53-25-11-23-43)55-38-35(54-39(37(38)42)46- 24-22-36(44-29(5)48)45-40(46)49)26-52- 41(30-12-9-8-10-13-30,31-14-18-33( 50-6)19-15-31)32-16-20-34(51-7)21-17-32/h8-10,12-22,24,27-28,35,37-39H,11, 25-26H2,1-7H3,(H, 44,45,48,49)/t35-,37-,38-,39-,56a/m1/s1
InChI nøgle
CNFKJHKDSRXNFL-UTXREMQHSA-N
1 Andet navn for dette stof
Cytidin,N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'- [2-cyanoethylbis(1-methylethyl)phosphoramidit] (9CI)
Spectra tilgængelige
Masse
Egenskaber til rådighed
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 8,60 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 90,3 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3940 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 39100 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 64300 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 68100 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 68300 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 66800 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 54300 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 19200 | pH 10; 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 |
| Koc | 12.6 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 133 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 5790 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 57400 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1,00 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 98200 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 79700 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 28200 | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 2,76 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 3,79 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 5,43 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 6,42 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 6,64 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 6,66 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 6,66 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 6,65 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 6,56 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 6.11 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 6,666±0,764 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 4,5 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,36 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,035 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 7,90 x 10-4 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 7,9 x 10-5 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,8 x 10-5 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,6 x 10-5 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,6 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,7 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,7 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,6 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,6 x 10-5 g/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 5,7 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,6 x 10-4 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,4 x 10-5 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,00 x 10-6 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,0 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,1 x 10-8 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,8 x 10-8 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,8 x 10-8 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,9 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 7,2 x 10-8 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,0 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,8 x 10-8 mol/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 789,83 | ||
| pKa | 10,11±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 |
| Polar overfladeareal | 158 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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