C53H66N7O8PSI CAS NO.: 104992-55-4 Adenosine, N-Benzoyl-5 ′ -O- [bis (4-metoxyphenyl) fenilmetil] -2 ′-O- [1,1-dimethylethyl) Dimethylsilyl]-, 3-nynyil), 2-nyylilinyl)-2-n-nyyyl)-2-nynyil)-Nn-nyyylsyl), / 2-n-nyyyl), / 1,1-nyl- methylethyl) fosforamidit] (ACI)
Nimewo rejis CAS
104992-55-4
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 988.19 | - |
PKA (prevwa) | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
N#CCCOP (OC1C (OC (N2C = NC = 3C (= NC = NC32) NC (= O) C = 4C = CC = CC4) C1O [SI] (C) (C) C (C) (C) C) COC (C = 5C = CC = C5) (C6 = C = C) C) C6 = C6 = C6 = C6 = C6 = C Cc = c (oc) c = c7) n (c (c) c) c (c) c
Souri izomèr
C (OC [c @@ h] 1 [c @@ h] (op (n (c (c) c) c (c) c) occc#n) [c @@ h] (o [si] (c (c) (c) c) (c) c) [c @@ h] (o1) n2c = 3c (n = c2) = c (nc () o) c = c = c = c = c = c (n N = cn3) (c5 = cc = c (oc) c = c5) (c6 = cc = c (oc) c = c6) c7 = cc = cc = c7
Inchi
InChI= 1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-17-22-39,40-23-27-42(62-8)28-24-40 ) 41-25-29-43 (63-9) 30-26-41) 66-51 (47 (46) 68-70 (10,11) 52 (5,6) 7) 59-35-57-45-48 (55-34-56-49 (45) 59) 58-50 (6) 2-17,19-30,34-37,44,46-47,51h, 18,32-33h2,1-11h3, (h, 55,56,58,61)/t44-, 46-, 47-, 51-, 69?/M1/s1
Inchi kle
Ffxhncnnhasxct-rfmfgjhusa-n
1 lòt non pou sibstans sa a
Adenosine,N-Benzoyl -5 ′ -O-[bis (4-metoxyphenyl) fenilmetil] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3 ′- [2-cyanoethyl bis (1- methylethyl) fosforamidit] (9CI)
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Mas
Pwopriyete ki disponib
Biolojik
Chimik
Lipinski
Estrikti ki gen rapò
Posesyon | Valè | Kondisyon | Sous |
Faktè bioconcentration | 5.50 x 105 | Ph 1; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 2; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 3; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 4; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 5; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 6; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 7; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 8; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 9; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Kondisyon | Sous |
Ka | 61500 | Ph 1; Tan: 25 ° C | (1) ACD |
Ka | 1.64 x 106 | pH 2; Tan: 25 ° C | (1) ACD |
Ka | 1.00 x 107 | pH 3; Tan: 25 ° C | (1) ACD |
Ka | 1.00 x 107 | pH 4; Tan: 25 ° C | (1) ACD |
Ka | 1.00 x 107 | pH 5; Tan: 25 ° C | (1) ACD |
Ka | 1.00 x 107 | pH 6; Tan: 25 ° C | (1) ACD |
Ka | 1.00 x 107 | pH 7; Tan: 25 ° C | (1) ACD |
Ka | 1.00 x 107 | pH 8; Tan: 25 ° C | (1) ACD |
Ka | 3.20 x 106 | pH 9; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Ka | 9.24 x 105 | pH 10; Tan: 25 ° C | (1) ACD |
Logd | 8.81 | Ph 1; Tan: 25 ° C | (1) ACD |
Logd | 10.24 | pH 2; Tan: 25 ° C | (1) ACD |
Logd | 11.24 | pH 3; Tan: 25 ° C | (1) ACD |
Logd | 11.73 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | 11.83 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | 11.83 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | 11.75 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | 11.31 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | 10.53 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | 9.99 | pH 10; Tan: 25 ° C | (1) ACD |
logp | 11.845 ± 0.715 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 1.2 x 10-5 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 3.5 x 10-3 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.1 x 10-4 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 9.9 x 10-6 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.4 x 10-6 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.7 x 10-6 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.7 x 10-6 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.2 x 10-6 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 8.9 x 10-6 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 6.3 x 10-5 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.2 x 10-4 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.2 x 10-6 g/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 1.2 x 10-8 mol/l | Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.5 x 10-6 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.1 x 10-7 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.0 x 10-8 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.4 x 10-9 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.7 x 10-9 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.7 x 10-9 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.2 x 10-9 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Solubilite molè | 9.0 x 10-9 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 6.4 x 10-8 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 4.2 x 10-7 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.2 x 10-9 mol/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
Pwa molekilè | 988.19 | ||
pka | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | 3.45 ± 0.70 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Kondisyon | Sous |
Lib lib wotasyon | 21 | (1) ACD | |
H akseptab | 15 | (1) ACD | |
H donatè | 1 | (1) ACD | |
H donatè/aksepte sòm | 16 | (1) ACD | |
logp | 11.845 ± 0.715 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 988.19 |
Posesyon | Valè | Sous kondisyon |
Zòn sifas polè | 178 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Avanse Chimi Devlopman (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1 H NMR
13 C NMR