C48H54N4N7O8P adenosine, N-benzoyl-5 '-O- [BIS (4-methexyphenly) -2 - [2-Cyanoethyl N, N-BIS (1-Methylethyl) (ACI)
Nomer Registri CAS
110782-31-5
H335, H331, H319, H315, H311, H301 + H311 + H331, H301
| Properties fisik Key | Regane | Kondisi |
| Bobot molekuler | 887.96 | - |
| Pka (diprediksi) | 7.87 ± 0.43 | Temp paling asam: 25 ° C |
Mesem kanonik
N # cccop (oc1c (oc (oc = nc = nc = 3c (= nc = c7) c7 = c6 = c6 = c7) n (c) c) c (c) c (c) c (c) c (c) c (c) c
Mesem isomerat
C (OC [c @@@ h] 1 [c @@ h] (n (n (n = c2) (oca = c4 = c4 = c4 = c4 = c4 = cn3) (c5 = c4 = C (oc) c = c5) (C6 = c6 = c6 = c = c6) c7 = c6 = c4 = cc = c7
INCI
Kopi = 1s / c48h54n7o8p / c1-32 (2) 55 (31-7) 54-3 (43-7) 54-3 (41) 54) 53-46 (53-46 (53-46) 53-46 (53-46) 6) 34-15-10-8-11-16-34) 29-60-48 (35-13-18-3-3-13-18-63-3 (58-6) 3-22-3) 26-22-37 / H8-13,15-26,30-3-3,15-26,30-3-3,15-26,30-3-3,15-26,30-3-3,40,19,30-3-3,15-26,30-3-3,2,240,4 2-43,47h, 14,28-29h2,1-7h3, (h, 50,51,53,56) / t40-, 42-, 43-, 47-, 64? / M1 / s1
Kunci inci
Azcgotuyepxhmj-psvhyzmaso-n
2 jeneng liya kanggo zat iki
Adenosine,N-Benzoyl-5 '-O- [bis (4-meteixyphenht) phenylmethyl] -2 '-O-Methyl-, 3 '- [2-Cyanoethyl BIS (1-Methylethyl) Phosphoramidite] (9CI); 5 '-O- (4,4 '-dimethoxyTrityl) -N6-benzoyl-2' -O-Methyladenosine 3 '- (2-syanoethylN,N-Diisopropylphosidite)
Spektrum kasedhiya
13 c nmr
Hetero nmr
Massa
Properties kasedhiya
Biologis
Kimia
Lipinski
Struktur sing gegandhengan
| Properti | Regane | Kondisi | Sumber |
| Faktor biokentrasi | 4050 | PH 1; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.08 x 105 | PH 2; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.00 x 106 | PH 3; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 1.00 x 106 | PH 8; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 2.10 x 105 | PH 9; Temp: 25 ° C | (1) ACD |
| Faktor biokentrasi | 60800 | PH 10; Temp: 25 ° C | (1) ACD |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
| Properti | Regane | Kondisi | Sumber |
| Koc | 1830 | PH 1; Temp: 25 ° C | (1) ACD |
| Koc | 48700 | PH 2; Temp: 25 ° C | (1) ACD |
| Koc | 4.91 x 105 | PH 3; Temp: 25 ° C | (1) ACD |
| Koc | 1.52 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 1.90 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 1.91 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 1.57 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Properti | Regane | Kondisi | Sumber |
| Koc | 5.78 x 105 | PH 8; Temp: 25 ° C | (1) ACD |
| Koc | 95000 | PH 9; Temp: 25 ° C | (1) ACD |
| Koc | 27500 | PH 10; Temp: 25 ° C | (1) ACD |
| logd | 6.01 | PH 1; Temp: 25 ° C | (1) ACD |
| logd | 7.43 | PH 2; Temp: 25 ° C | (1) ACD |
| logd | 8.44 | PH 3; Temp: 25 ° C | (1) ACD |
| logd | 8.93 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 9.02 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 9.02 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 8.94 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 8.51 | PH 8; Temp: 25 ° C | (1) ACD |
| logd | 7.72 | PH 9; Temp: 25 ° C | (1) ACD |
| logd | 7.18 | PH 10; Temp: 25 ° C | (1) ACD |
| logp | 9.038 ± 0.723 | Temp: 25 ° C | (1) ACD |
| Kelarutan Kelainan Intrinsik Massa | 1,4 x 10-5 g / l | Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 0,014 g / l | PH 1; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 5.3 x 10-4 g / l | PH 2; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 5.3 x 10-5 g / l | PH 3; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 1.7 x 10-5 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 1.3 x 10-5 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 1.3 x 10-5 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 1.7 x 10-5 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 4.5 x 10-5 g / l | PH 8; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 2.8 x 10-4 g / l | PH 9; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 9.8 x 10-4 g / l | PH 10; Temp: 25 ° C | (1) ACD |
| Kelarutan massa | 1.7 x 10-5 g / l | Banyu banyu sing ora dibayar 6.99; Temp: 25 ° C | (1) ACD |
| Kelarutan Kelaresan Inttrinsik Molar | 1.6 x 10-8 mol / l | Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.6 x 10-5 mol / l | PH 1; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 6.0 x 10-7 mol / l | PH 2; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 6.0 x 10-8 mol / l | PH 3; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.9 x 10-8 mol / l | pH 4; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1,5 x 10-8 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
| Properti | Regane | Kondisi | Sumber |
| Kelarutan molar | 1,5 x 10-8 mol / l | pH 6; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.9 x 10-8 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 5.1 x 10-8 mol / l | PH 8; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 3.1 x 10-7 mol / l | PH 9; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.1 x 10-6 mol / l | PH 10; Temp: 25 ° C | (1) ACD |
| Kelarutan molar | 1.9 x 10-8 mol / l | Banyu banyu sing ora dibayar 6.99; Temp: 25 ° C | (1) ACD |
| Bobot molekuler | 887.96 | ||
| PKA | 7.87 ± 0.43 | Temp paling asam: 25 ° C | (1) ACD |
| PKA | 3.45 ± 070 | Umume Temp: 25 ° C | (1) ACD |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
| Properti | Regane | Kondisi | Sumber |
| Obligasi kanthi bebas | 19 | (1) ACD | |
| H Nampa | 15 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H Donor / Sumrah Panampa | 16 | (1) ACD | |
| logp | 9.038 ± 0.723 | Temp: 25 ° C | (1) ACD |
| Bobot molekuler | 887.96 |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
| Properti | Regane | Sumber kahanan |
| Area permukaan polar | 178 A2 | (1) ACD |
(1) Diitung nggunakake piranti lunak kimia majeng (ACD / Labs) v11.02 (© 1994-2023 ACD / Lab)
Spektrum kasedhiya
1 h nmr
13 c nmr
| Kode | Statement bahaya | Sumber |
| H335 | Bisa nyebabake gangguan ambegan | Ahli curated |
| Kode | Statement bahaya | Sumber |
| H331 | Beracun yen dihirup | Ahli curated |
| H319 | Nyebabake gangguan mripat serius | Ahli curated |
| H315 | Nyebabake gangguan kulit | Ahli curated |
| H311 | Beracun ing kontak karo kulit | Ahli curated |
| H301 + H311 + H331 | Beracun yen ditelan, kontak karo kulit utawa dihirup | Ahli curated |
| H301 | Beracun yen ditelan | Ahli curated |
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