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C48H54N7O8P ADENSINE, N - Beinnsoyl-5 '-Uthyl-, 3-Methylecyl) fossphor] (ACI)
Àireamh Clàrs Cas
110782-31-5
H335, H331, H319, H315, H315, H311, H301 + H31 + H331, H301
| Prìomh thogalaichean corporra | Luach | Suidheachadh |
| Cuideam molecular | 887.96 | - |
| paka (ro-innse) | 7.87 ± 0.43 | Temp as searbhagach: 25 ° C. |
Smiles Canonical
N # CCCoP (OC1C (OC (OC (N2C = NC = 3c (NC = CC = C7) C = CC = C7) C = CC = C7) N (C7) n (c (c) c (c) c
Gàire isomicic
C (OC [c @@] 1 [C @/ (N = cc = cc = cc = cc = cc = cc3) (cc = cc = C (OC) C = c5) (C6 = cc = c (OC) C = c6) C7 = cc = cc = cc = cc = cc = cc = c
Inchi
Inchi = 1s / c48H54n7o8P / C4-32 (22-27-4-4-44-44-44-44-41 (41) 54-46 (5 6) 34-10-8-10-8-16-16-34) 29-60-48 (35-17-18-23-23 (58-6-37 / H8137 / H82,4-26,4-3,4-23,4-3,4-23,43,4-23,4-3,4-23,4-3,4-3,4-3,4-3,4-3,4-23,43 2-43,4h, 14,289h2,1-7H3, (H, 50,51,53-, 44-, 44-? / S1
Iuchair Inchi
Azcronoyepj-psvhyzmassa-n
2 ainm eile airson an stuth seo
Adenosine,N-benzoyl-5 '-O- [BIS (4-Neach-obrach) dha na Leumnylmeyl] -2 '-O-methyl-, 3 '- [2-Cyanosethyl Bis (1-methyleyl) phosphoonomonidsite] (9c); 5 '-O- (4,4 '-DimEhexystrityl) -n6-benzoyl-2' -O-myladesadine 3 '- (2-CyanoethylN,N-diisoCropylphosmphoundiite)
Spectra ri fhaighinn
13 c nmr
Hetero nmr
Maise
Togalaichean rim faighinn
Bith-eòlasach
Ceimigeach
Lipinski
Structar co-cheangailte
| Seilbh | Luach | Suidheachadh | Stòr |
| Dà fhaclan bith-eòlasach | 4050 | Ph 1; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.08 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.00 x 106 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.00 x 106 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.00 x 106 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.00 x 106 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.00 x 106 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 1.00 x 106 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 2.10 x 105 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Dà fhaclan bith-eòlasach | 60800 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Air a thomhas a 'cleachdadh leasachadh ceimigeachd adhartach (ACD / LABS) Bathar-bog V11.02 (© 1994-2023 ACD / LAìoban)
| Seilbh | Luach | Suidheachadh | Stòr |
| 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 |
| Seilbh | Luach | Suidheachadh | Stòr |
| 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 |
| Misneachd solbalileachd neo-ghnèitheach mòr | 1.4 x 10-5 g / l | Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 0.014 g / l | Ph 1; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 5.3 x 10-4 G / L | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 5.3 x 10-5 G / L. | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 1.7 x 10-5 g / l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 1.3 X 10-5 G / L. | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 1.3 X 10-5 G / L. | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 1.7 x 10-5 g / l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 4.5 x 10-5 g / l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 2.8 x 10-4 G / L | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 9.8 x 10-4 G / L | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solbuility mòr | 1.7 x 10-5 g / l | Uisge Unbuffered PH 6.99; Temp: 25 ° C. | (1) ACD |
| Solbalileachd neo-ghnèitheach molar | 1.6 x 10-8 Mol / L. | Temp: 25 ° C. | (1) ACD |
| Solubility molar | 1.6 x 10-5 Mol / l | Ph 1; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 6.0 x 10-7 Mol / L. | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 6.0 x 10-8 Mol / L. | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 1.9 x 10-8 Mol / L. | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 1.5 x 10-8 Mol / L. | Ph 5; Temp: 25 ° C. | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| Solubility molar | 1.5 x 10-8 Mol / L. | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 1.9 x 10-8 Mol / L. | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 5.1 x 10-8 Mol / L. | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 3.1 x 10-7 Mol / L. | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 1.1 x 10-6 Mol / L. | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility molar | 1.9 x 10-8 Mol / L. | Uisge Unbuffered PH 6.99; Temp: 25 ° C. | (1) ACD |
| Cuideam molecular | 887.96 | ||
| paka | 7.87 ± 0.43 | Temp as searbhagach: 25 ° C. | (1) ACD |
| paka | 3.45 ± 0.70 | Temp as bunaitiche: 25 ° C. | (1) ACD |
(1) Air a thomhas a 'cleachdadh leasachadh ceimigeachd adhartach (ACD / LABS) Bathar-bog V11.02 (© 1994-2023 ACD / LAìoban)
| Seilbh | Luach | Suidheachadh | Stòr |
| Bannan gu tur ro-bheathaichte | 19 | (1) ACD | |
| Hrrairean | 15 | (1) ACD | |
| Hnors her | 1 | (1) ACD | |
| H tabhartaiche / geurraiche suim | 16 | (1) ACD | |
| logp | 9.038 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Cuideam molecular | 887.96 |
(1) Air a thomhas a 'cleachdadh leasachadh ceimigeachd adhartach (ACD / LABS) Bathar-bog V11.02 (© 1994-2023 ACD / LAìoban)
| Seilbh | Luach | Stòr cumhachd |
| Raon uachdar pòla | 178 A2 | (1) ACD |
(1) Air a thomhas a 'cleachdadh leasachadh ceimigeachd adhartach (ACD / LABS) Bathar-bog V11.02 (© 1994-2023 ACD / LAìoban)
Spectra ri fhaighinn
1 h nmr
13 c nmr
| Còd | Aithris cunnart | Stòr |
| H335 | Faodaidh e irioslachd analach adhbhrachadh | Eòlaiche air a ghlèidheadh |
| Còd | Aithris cunnart | Stòr |
| H331 | Puinnseanta ma tha e ann an cunnart | Eòlaiche air a ghlèidheadh |
| H319 | Ag adhbhrachadh droch bhèitheas sùla | Eòlaiche air a ghlèidheadh |
| H315 | Ag adhbhrachadh mì-thoileachas craiceann | Eòlaiche air a ghlèidheadh |
| H311 | Puinnseanta ann an conaltradh le craiceann | Eòlaiche air a ghlèidheadh |
| H301 + H311 + H331 | Puinnseanta ma thèid a shlugadh, ann an conaltradh le craiceann no de dh 'inntinn | Eòlaiche air a ghlèidheadh |
| H301 | Puinnseanta ma thèid a shlugadh | Eòlaiche air a ghlèidheadh |
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