![C53H66N7O8PSi NO CAS: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-sianoetil N,N-bis(1-metil)fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C53H66N7O8PSi NO CAS: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-sianoetil N,N-bis(1-metil)fosforamidit] (ACI) Gambar Pilihan](https://cdn.globalso.com/nvchem/C53H66N7O8PSi.png)
C53H66N7O8PSi NO CAS: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-sianoetil N,N-bis(1-metil)fosforamidit] (ACI)
Nomer Registry CAS
104992-55-4
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 988.19 | - |
| pKa (Prediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES kanonik
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=CC5)(C6=CC=C(OC)C=C6)C7= CC=C(OC)C=C7)N(C(C)C)C(C)C
Isomerik SMILES
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)C4=CC=CC=C4) N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
IngChI
IngChI= 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(61)38-19-14-12-15-20-38/h1 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
Kunci Inchi
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Jeneng Liyane kanggo Zat iki
Adenosin,N-benzoil-5′-O- [bis(4-metoksifenil)fenilmetil]-2′-O- [(1,1-dimetil)dimetilsilil]-, 3′- [2-sianoetil bis(1-metiletil)fosforamidit] (9CI)
Spectra kasedhiya
Massa
Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 5,50 x 105 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Koc | 61500 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1,64 x 106 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 3.20 x 106 | pH 9; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Koc | 9,24 x 105 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 8.81 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 10.24 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 11.24 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 11.73 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 11.83 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 11.83 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 11.75 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 11.31 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 10.53 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 9.99 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 11,845±0,715 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 1,2 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,5 x 10-3 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,1 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 9,9 x 10-6 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,4 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,7 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,7 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,2 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 8,9 x 10-6 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 6,3 x 10-5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,2 x 10-6 g/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,2 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,5 x 10-6 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,1 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,0 x 10-8 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,4 x 10-9 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,7 x 10-9 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,7 x 10-9 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,2 x 10-9 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 9,0 x 10-9 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,4 x 10-8 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,2 x 10-7 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,2 x 10-9 mol/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 988.19 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 21 | (1) ACD | |
| H. Akseptor | 15 | (1) ACD | |
| H. Donor | 1 | (1) ACD | |
| H Jumlah Donor / Akseptor | 16 | (1) ACD | |
| logP | 11,845±0,715 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 988.19 |
| Properti | Nilai | Sumber Kondisi |
| Area lumahing kutub | 178 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1 H NMR
13 C NMR
![C41H49FN5O8P Sitidin, N-asetil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – deoksi-2′ -fluoro-, 3′ – [2-sianoetil N,N-bis(1-metiletil) fosfat amida] (ACI)](https://cdn.globalso.com/nvchem/C41H49FN5O8P-Cytidine-300x300.png)
![C30H29FN2O7 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′- fluoro- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H29FN2O7-Uridine-300x300.jpg)
![C34H39N3O8 Sitidin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](https://cdn.globalso.com/nvchem/L-Ornithinamide-300x300.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-siji, 2-[[bis(4-metoksi fenil)fenilmetoksi]metil]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- metil-, (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo-300x300.jpg)