![C44H53FN7O8 guanosin, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′-fluor-N- (2-methyl-1-oxopropyl)-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphoritite] (Aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methyl ethyl)phosphoramidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C44H53FN7O8.png)
C44H53FN7O8 guanosin, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′-fluor-N- (2-methyl-1-oxopropyl)-, 3 ′-[2-cyanoethyl N, N-Bis (1-methylethyl) phosphoritite] (Aci)
CAS -registreringsnummer
144089-97-4
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 857,91 | - |
| PKA (forudsagt) | 9,16 ± 0,20 | Mest sure temp: 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 = NC = 6C (= O) N = C (NC (= O) C (C) C) NC65) N (C (C) C) C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) C (C) 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) N2C3 = C (N = C2) C (= O) N = C (NC (C (C) C) = O) N3) (C4 = C = C (OC) C = C4) (C5 = CC = C (OC) C = C5) C6 = CC = CC = C6
Inchi
Inchi = 1S/C44H53FN7O8P/C1-27 (2) 40 (53) 49-43-48-39-37 (41 (54) 50-43) 47-26-51 (39) 42-36 (45) 38 (60-61 (58-24-12-23-46) 52 (28) 45) 29 (5) 6) 35 (59-42) 25-57-44 (30-13-10-9-11-14-30,31-15-19-33 (55-7) 20-16-31) 32-17-21-34 (56-8) 22-18-32/H9-11,13-22,26-29,35-36,38,42H, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 6, 24-25H2,1-8H3, (H2,48,49,50,53,54)/T35-, 36-, 38-, 42-, 61?/M1/S1
Inchi Key
Kjfumxzzvymqeu-aocjbpqjsa-n
1 andet navn til dette stof
Guanosine, 5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′ -fluoro-N-(2-methyl-1-oxopropyl)-, 3 ′-[2-cyanoethyl bis (1-methylethyl) phosphoramidit] (9CI)
Tilgængelige egenskaber
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 298 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 6350 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 57800 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,76 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2.21 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2.26 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2.24 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2,03 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,04 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 19300 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendomsværdi tilstandskilde |
| KOC 312 pH 1; Temp: 25 ° C (1) ACD |
| KOC 6630 pH 2; Temp: 25 ° C (1) ACD |
| KOC 60400 PH 3; Temp: 25 ° C (1) ACD |
| Koc 1,84 x 105 pH 4; Temp: 25 ° C (1) ACD |
| KOC 2,31 x 105 pH 5; Temp: 25 ° C (1) ACD |
| KOC 2,37 x 105 pH 6; Temp: 25 ° C (1) ACD |
| KOC 2,35 x 105 pH 7; Temp: 25 ° C (1) ACD |
| KOC 2,12 x 105 pH 8; Temp: 25 ° C (1) ACD |
| Koc 1,08 x 105 pH 9; Temp: 25 ° C (1) ACD |
| KOC 20200 PH 10; Temp: 25 ° C (1) ACD |
| logd 4,47 pH 1; Temp: 25 ° C (1) ACD |
| LOGD 5,80 pH 2; Temp: 25 ° C (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logd | 6,76 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.24 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.35 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.35 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 7.30 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 7.01 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 6.28 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 7.351 ± 0,713 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 3,0 x 10-5 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,022 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,0 x 10-3 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,2 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,9 x 10-5 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,1 x 10-5 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,0 x 10-5 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,0 x 10-5 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,3 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 6,5 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,5 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,0 x 10-5 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 3,5 x 10-8 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,6 x 10-5 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,2 x 10-6 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,4 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,5 x 10-8 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,6 x 10-8 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,5 x 10-8 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,5 x 10-8 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,9 x 10-8 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 7,6 x 10-8 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,1 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 3,5 x 10-8 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 857,91 | ||
| PKA | 9,16 ± 0,20 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 3,45 ± 0,70 | Mest basale temp: 25 ° C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
| Ejendom | Værdi | Tilstandskilde |
| Polært overfladeareal | 184 A2 | (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 | 15 | (1) ACD | |
| H donorer | 2 | (1) ACD | |
| H donor/acceptor sum | 17 | (1) ACD | |
| Logp | 7.351 ± 0,713 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 857,91 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
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