C47H51FN7O7P adenosine, n-benzoyl-5 '-O- [4-methoxyletyl) Phenylmethyl) Phosphorsyl) Phosphor
Numero sa Registry sa Cas
1368344-22-5
| KEY PELIKSYON PROPERTIES | Bili | Kahimtang |
| Gibug-aton sa molekula | 875.92 | - |
| PKA (gitagna) | 7.87 ± 0.43 | Kadaghanan sa acidic temps: 25 ° C |
Canonical Smile
N # CCCOP (OC1C (F) C (OC1COC (C = 2C = CCUP = CCUP = C) C) C (C) C) C (C) C) C
Isomeric smile
C (OC [c @@ h] 1 [c @@ h] (op (n (c) (c) (cc) n = cc = cc = c .
Inchi
InChI= 1S/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56 )33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36/h7-12,14-25,29-32,39-40,4 2,46h, 13,27-28,1-60, (H, 50,51,53-, 42-, 46- 66- 63? / M1 / M1
Yawe sa inchi
Vccmvpdslhfcbb-msirfhfksa-n
1 Uban pang ngalan alang sa kini nga sangkap
Adenosine,N-benzoyl-5 '-O- [BIS (4-methoxypylnyl) Phenylmethyl] -2 -DOOXY-2 '-Fluoro-, 3-cyanoethyl bis (9-cyanhoethyl) Phosphor
Mga kabtangan nga magamit
Biyikolohiya
Kimikal
Lipinski
May kalabutan sa istruktura
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Factor sa Bioconcentration | 6590 | Ph 1; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.76 x 105 | Ph 2; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.00 x 106 | Ph 3; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.00 x 106 | Ph 4; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.00 x 106 | Ph 5; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.00 x 106 | Ph 6; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.00 x 106 | Ph 7; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 1.00 x 106 | Ph 8; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 3.43 x 105 | Ph 9; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 99100 | Ph 10; Tats: 25 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
| Tinubdan sa Kondisyon sa Kondisyon sa Property |
| Koc 2590 Ph 1; Tats: 25 ° C (1) ACD |
| KOC 69100 PH 2; Tats: 25 ° C (1) ACD |
| Koc 6.96 x 105 Ph 3; Tats: 25 ° C (1) ACD |
| 2.16 x 106 Ph 4; Tats: 25 ° C (1) ACD |
| 2.70 x 106 Ph 5; Tats: 25 ° C (1) ACD |
| 2.71 x 106 Ph 6; Tats: 25 ° C (1) ACD |
| 2.23 X 106 PH 7; Tats: 25 ° C (1) ACD |
| 8.20 x 105 Ph 8; Tats: 25 ° C (1) ACD |
| Ang 1.35 x 105 Ph 9; Tats: 25 ° C (1) ACD |
| 39000 PH 10; Tats: 25 ° C (1) ACD |
| LOGD 6.29 PH 1; Tats: 25 ° C (1) ACD |
| LOGD 7.71 PH 2; Tats: 25 ° C (1) ACD |
| Kabtangan | Bili | Kahimtang | Tinubdan |
| troso | 8.71 | Ph 3; Tats: 25 ° C | (1) ACD |
| troso | 9.20 | Ph 4; Tats: 25 ° C | (1) ACD |
| troso | 9.30 | Ph 5; Tats: 25 ° C | (1) ACD |
| troso | 9.30 | Ph 6; Tats: 25 ° C | (1) ACD |
| troso | 9.22 | Ph 7; Tats: 25 ° C | (1) ACD |
| troso | 8.79 | Ph 8; Tats: 25 ° C | (1) ACD |
| troso | 8.00 | Ph 9; Tats: 25 ° C | (1) ACD |
| troso | 7.46 | Ph 10; Tats: 25 ° C | (1) ACD |
| logP | 9.317 ± 0.714 | Tats: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 3.4 x 10-6 g / l | Tats: 25 ° C | (1) ACD |
| Mass Solubility | 3.6 x 10-3 g / l | Ph 1; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 1.3 x 10-4 g / l | Ph 2; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 1.3 x 10-5 g / l | Ph 3; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 4.3 x 10-6 g / l | Ph 4; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g / l | Ph 5; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g / l | Ph 6; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 4.1 x 10-6 g / l | Ph 7; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 1.1 x 10-5 g / l | Ph 8; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 6.9 x 10-5 g / l | Ph 9; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 2.5 x 10-4 g / l | Ph 10; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 4.1 x 10-6 g / l | Wala'y pulos nga tubig PH 7.00; Tats: 25 ° C | (1) ACD |
| Molar intrinsic solubility | 3.9 x 10-9 MOL / L | Tats: 25 ° C | (1) ACD |
| Molar Solubility | 4.1 x 10-6 MOL / L | Ph 1; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-7 MOL / L | Ph 2; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-8 MOL / L | Ph 3; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 MOL / L | Ph 4; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-9 MOL / L | Ph 5; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-9 MOL / L | Ph 6; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 4.7 x 10-9 MOL / L | Ph 7; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-8 MOL / L | Ph 8; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.9 x 10-8 MOL / L | Ph 9; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 MOL / L | Ph 10; Tats: 25 ° C | (1) ACD |
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Molar Solubility | 4.7 x 10-9 MOL / L | Wala'y pulos nga tubig PH 7.00; Tats: 25 ° C | (1) ACD |
| Gibug-aton sa molekula | 875.92 | ||
| pka | 7.87 ± 0.43 | Kadaghanan sa acidic temps: 25 ° C | (1) ACD |
| pka | 3.45 ± 0.70 | Kadaghanan sa sukaranan nga temps: 25 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Gawasnon nga rotatable nga bugkos | 18 | (1) ACD | |
| H Pagdawat | 14 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H Donor / Pagdawat Sum | 15 | (1) ACD | |
| logP | 9.317 ± 0.714 | Tats: 25 ° C | (1) ACD |
| Gibug-aton sa molekula | 875.92 |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
| Kabtangan | Bili | Gigikanan sa kondisyon |
| Dapit sa Polar sa Polar | 169 A2 | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
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