![C42H52N5O9P Sitidin, N-asetil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O- metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil)fosforamidit] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Sitidin, N-asetil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O- metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil)fosforamidit] ( ACI) Gambar Pilihan](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Sitidin, N-asetil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O- metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil)fosforamidit] ( ACI)
Nomer Registry CAS
199593-09-4
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 801.87 | - |
| pKa (Prediksi) | 10.18±0.20 | Suhu Paling Asam: 25 °C |
SMILES kanonik
N#CCCOP(OC1C(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5 =CC=C(OC)C=C5)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](OC)[C@@ H](O1)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC =C(OC)C=C4 )C5=CC=CC=C5
IngChI
InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8) 46-25-23-37(44-30(5)48)45-41(46)49)27-53-42(31-13-10-9-11-14-31,32-15-19- 34(50-6)20-16-32)33-17-21-35(51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H, 12,26-27H2,1-8H3,( H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1
Kunci Inchi
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Jeneng Liyane kanggo Zat iki
Cytidine,N-asetil-5′-O- [bis(4-metoksifenil)fenilmetil]-2′-O-metil-, 3′ - [2-sianoetil bis(1-metil)fosforamidit] (9CI)
Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 4.77 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 50.1 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2190 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 21700 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 35700 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 37800 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 37900 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 37300 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 31400 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 12300 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Sumber Kondisi Nilai Properti |
| Koc 8,29 pH 1;Suhu: 25 °C (1) ACD |
| Koc 87,1 pH 2;Suhu: 25 °C (1) ACD |
| Koc 3800 pH 3;Suhu: 25 °C (1) ACD |
| Koc 37700 pH 4;Suhu: 25 °C (1) ACD |
| Koc 62000 pH 5;Suhu: 25 °C (1) ACD |
| Koc 65700 pH 6;Suhu: 25 °C (1) ACD |
| Koc 65900 pH 7;Suhu: 25 °C (1) ACD |
| Koc 64700 pH 8;Suhu: 25 °C (1) ACD |
| Koc 54500 pH 9;Suhu: 25 °C (1) ACD |
| Koc 21400 pH 10;Suhu: 25 °C (1) ACD |
| logD 2,43 pH 1;Suhu: 25 °C (1) ACD |
| logD 3,45 pH 2;Suhu: 25 °C (1) ACD |
| logD 5,09 pH 3;Suhu: 25 °C (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| logD | 6.09 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 6.30 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 6.33 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 6.33 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 6.32 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 6.25 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 5.84 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 6,329±0,771 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 1,8 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,4 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,14 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,1 x 10-3 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,2 x 10-4 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,9 x 10-4 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,8 x 10-4 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,8 x 10-4 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,8 x 10-4 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,2 x 10-4 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,6 x 10-4 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,8 x 10-4 g/L | Banyu Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 2,3 x 10-7 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,8 x 10-3 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,9 x 10-6 mol/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,0 x 10-7 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,4 x 10-7 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-7 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-7 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-7 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,8 x 10-7 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 7,0 x 10-7 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-7 mol/L | Banyu Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Bobot Molekul | 801.87 | ||
| pKa | 10.18±0.20 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | 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 | 18 | (1) ACD | |
| H. Akseptor | 14 | (1) ACD | |
| H. Donor | 1 | (1) ACD | |
| H Jumlah Donor / Akseptor | 15 | (1) ACD | |
| logP | 6,329±0,771 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 801.87 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Sumber Kondisi |
| Area lumahing kutub | 167 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
![C47H60N7O10P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2- methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N ,N-bis (1-metiletil)fosforamidit] (ACI)](https://www.csnvchem.com/uploads/C47H60N7O10P-Guanosine-300x300.png)
![C50H60N5O10P Sitidin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O- (2-metoksietil)- 5-metil-, 3′ – [2-sianoetil N,N-bis (1-metiletil) fosforamidit] (ACI)](https://www.csnvchem.com/uploads/C50H60N5O10P-Cytidine-300x300.png)
![C40H49N4O9P Uridin, 5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O-metil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://www.csnvchem.com/uploads/C40H49N4O9P-Uridine-300x300.png)
![C47H51FN7O7P Adenosin, N-benzoyl-5′ -O- [bis(4-metoxyphenyl)fenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosfat amida] (ACI)](https://www.csnvchem.com/uploads/C47H51FN7O7P-Adenosine-300x300.png)
![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://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine-300x300.png)
![C48H54N7O8P Adenosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)fenilmetil]-2′ – O-metil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](https://www.csnvchem.com/uploads/C48H54N7O8P-300x300.png)