C42H39N3O8 Endnu ikke tildelt
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylær vægt | 713,78 | - |
| Tæthed (forudsagt) | 1,315±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr |
| pKa (forudsagt) | 8,23±0,10 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC) )C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomere SMIL
C(OC[C@H]1O[C@H](C[C@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C (=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5-13-29,31-17-21-33(51- 2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43 -24-28-11-8-10-27-9-6-7-14-34(27)28/h3-22,25,36-38,46H,23-24,26H2,1-2H3,( H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
InChI nøgle
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Egenskaber til rådighed |
| Biologisk |
| Egenskaber til rådighed |
| Kemisk |
| Massefylde |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 41700 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 41200 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 36900 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 18100 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3290 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 718 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 70600 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 70600 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 70600 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 70600 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 70500 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 69700 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 62400 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 30600 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 5560 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 1210 | pH 10;Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 1;Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 3;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 6,38 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 6,38 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 6,33 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 6.02 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 5,28 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 4,62 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 6,382±0,644 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 5,1 x 10-7 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-7 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-7 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-7 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-7 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-7 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-7 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,7 x 10-7 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-6 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 6,4 x 10-6 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,9 x 10-5 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,7 x 10-7 g/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 7,1 x 10-10 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,1 x 10-10 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,1 x 10-10 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,1 x 10-10 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,1 x 10-10 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,1 x 10-10 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,2 x 10-10 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,0 x 10-10 mol/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-9 mol/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 9,0 x 10-9 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,1 x 10-8 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,0 x 10-10 mol/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molekylær vægt | 713,78 | ||
| pKa | 8,23±0,10 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -1,90±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)
Massefylde
| Ejendom | Værdi | Tilstand | Kilde |
| Massefylde | 1,315±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
| Molar volumen | 542,7±3,0 cm3/mol | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 13 | (1) ACD | |
| H Acceptorer | 11 | (1) ACD | |
| H Donorer | 3 | (1) ACD | |
| H Donor/Acceptorsum | 14 | (1) ACD | |
| logP | 6,382±0,644 | Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 713,78 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar overfladeareal | 136 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
![C41H43N3O9 Cytidin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine-300x300.jpg)
![C21H21N3O6 Thymidin, α – [(1-naphthalenylmethyl)amino]- α-oxo- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C50H58N7O9P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-(2-methoxyethyl)-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine-300x300.png)
![C39H37N5O7 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
![C30H30N2O8 Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H30N2O8-Uridine-300x300.jpg)
![C30H28N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo-300x300.jpg)