C38H37N3O8 Endnu ikke tildelt
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylær vægt | 663,72 | - |
| Tæthed (forudsagt) | 1,304±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr |
| pKa (forudsagt) | 8,27±0,10 | Mest sure temperatur: 25 °C |
Kanoniske SMIL O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5 )C6=CC=C(OC)C=C6)C(O)C3
Isomere SMIL
C(OC[C@H]1O[C@H](C[C@H]1O)N2C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC2=O) (C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C 6
InChI
InChI=1S/C38H37N3O8/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47- 2)20-16-28)48-24-33-32(42)21-34(49-33)4 1-23-31(36(44)40-37(41)45)35(43)39 -22-25-9-5-3-6-10-25/h3-20,23,32-34,42H,21-22,24H2,1-2H3,(H,39,43)(H,40) ,44,45)/t32-
,33+,34+/m0/s1
InChI nøgle
NZBGRVLZISPURB-LBFZIJHGSA-N
| Egenskaber til rådighed |
| Biologisk |
| Egenskaber til rådighed |
| Kemisk |
| Massefylde |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 5250 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5250 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5260 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5260 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5250 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5200 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4720 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2460 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 466 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 96,9 | 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 | 16000 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 15800 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 14400 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 7510 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 1420 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 296 | pH 10;Temperatur: 25 °C | (1) ACD |
| logD | 5,20 | pH 1;Temperatur: 25 °C | (1) ACD |
| logD | 5,20 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 5,20 | pH 3;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 5,20 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 5,20 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 5.19 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 5.15 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 4,87 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 4.15 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 3,46 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 5,198±0,644 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 9,3 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-5 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,0 x 10-5 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-4 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-4 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-5 g/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,4 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 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 | 1,6 x 10-7 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,7 x 10-7 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-8 mol/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molekylær vægt | 663,72 | ||
| pKa | 8,27±0,10 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -1,66±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 | 1,304±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
| Molar volumen | 508,6±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 | 5,198±0,644 | Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 663,72 |
(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
![C39H37N5O7 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
![C21H21N3O6 Thymidin, α – [(1-naphthalenylmethyl)amino]- α-oxo- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C13H13NO5 1H-Pyrano[3,4-f]indolizin-3,6,10(4H)-trion, 4-ethyl-7,8-dihydro-4-hydroxy-, (4S)- (9CI, ACI) H319, H302](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano-300x300.jpg)
![C45H56N7O9P Guanosin, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-N-(2-methyl-1-oxopropyl)-, 3' – [2-cyanoethyl N,N-bis (1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C45H56N7O9P-300x300.png)
![C53H66N7O8PSi CAS NO.: 104992-55-4 Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl)...](https://cdn.globalso.com/nvchem/C53H66N7O8PSi-300x300.png)