![C39H46FN4O8P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H46FN4O8P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI) Fremhævet billede](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine.png)
C39H46FN4O8P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)
CAS-registreringsnummer
146954-75-8
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 748,78 | - |
| pKa (forudsagt) | 9,39±0,10 | 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(=O)NC5=O)N(C(C)C)C(C)C
Isomere SMILES
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)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C= C4)C5=CC=CC=C5
InChI
InChI= 1S/C39H46FN4O8P/c1-26(2)44(27(3)4)53(50-24-10-22-41)52-36-33(51-37(35(36)40)43-23-21-34(45)43)49-498(45)43)49-38 -8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-3 0/h7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1-6H3,(H,42,45,46)/t3 3-,35-,36-,37-,53a/m1/s1
InChI-nøgle
HQHQPAYRJJMYQX-DJTPZYMWSA-N
1 Andet navn for dette stof
Uridin, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'-[2-cyanoethyl bis(1-methylethyl)phosphoramidit] (9CI)
Tilgængelige ejendomme
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 457 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3690 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 27700 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 82900 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,04 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,06 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,06 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,02 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 76200 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 22000 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendommens værdi Tilstand Kilde |
| Koc 592 pH 1; Temperatur: 25 °C (1) ACD |
| Koc 4790 pH 2; Temperatur: 25 °C (1) ACD |
| Koc 36000 pH 3; Temperatur: 25 °C (1) ACD |
| Koc 1,07 x 105 pH 4; Temperatur: 25 °C (1) ACD |
| Koc 1,34 x 105 pH 5; Temperatur: 25 °C (1) ACD |
| Koc 1,38 x 105 pH 6; Temperatur: 25 °C (1) ACD |
| Koc 1,37 x 105 pH 7; Temperatur: 25 °C (1) ACD |
| Koc 1,33 x 105 pH 8; Temperatur: 25 °C (1) ACD |
| Koc 98800 pH 9; Temperatur: 25 °C (1) ACD |
| Koc 28600 pH 10; Temperatur: 25 °C (1) ACD |
| logD 4,55 pH 1; Temperatur: 25 °C (1) ACD |
| logD 5,46 pH 2; Temperatur: 25 °C (1) ACD |
| logD 6,33 pH 3; Temperatur: 25 °C (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 6,81 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 6,91 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 6,92 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 6,92 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 6,90 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 6,77 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 6.23 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 6,918±0,641 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 2,2 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-3 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 6,3 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 8,2 x 10-5 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-5 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,0 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,0 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,2 x 10-5 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 2,9 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,8 x 10⁻⁶ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,4 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-7 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,7 x 10-8 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,0 x 10-8 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10-8 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10-8 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,0 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,0 x 10-8 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10-8 mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molekylvægt | 748,78 | ||
| pKa | 9,39±0,10 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | 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 | 17 | (1) ACD | |
| H-acceptorer | 12 | (1) ACD | |
| H-donorer | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 6,918±0,641 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 748,78 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Kilde til tilstand |
| Polært overfladeareal | 145 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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