![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)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H49FN5O8P Sitidin, N-asetil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – deoksi-2′ -fluoro-, 3′ – [2-sianoetil N,N-bis(1-metiletil) phosphor amidite] (ACI) Gambar Unggulan](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine.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)
Nomer Registry CAS
159414-99-0
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 789.83 | - |
| pKa (Prediksi) | 10.11±0.20 | Suhu Paling Asam: 25 °C |
SMILES kanonik
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(= NC5=O)NC(=O)C)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](F)[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/C41H49FN5O8P/c1-27(2)47(28(3)4)56(53-25-11-23-43)55-38-35(54-39(37(38)42)46- 24-22-36(44-29(5)48)45-40(46)49)26-52- 41(30-12-9-8-10-13-30,31-14-18-33( 50-6)19-15-31)32-16-20-34(51-7)21-17-32/h8-10,12-22,24,27-28,35,37-39H,11, 25-26H2,1-7H3,(H, 44,45,48,49)/t35-,37-,38-,39-,56?/m1/s1
Kunci Inchi
CNFKJHKDSRXNFL-UTXREMQHSA-N
1 Jeneng Liyane kanggo Zat iki
Cytidine,N-asetil-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI)
Spectra kasedhiya
Massa
Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 8.60 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 90.3 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 3940 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 39100 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 64300 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 68100 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 68300 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 66800 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 54300 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 19200 | 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 | 12.6 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 133 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 5790 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 57400 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 94500 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 105 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 105 | pH 7;Suhu: 25 °C | (1) ACD |
| Koc | 98200 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 79700 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 28200 | pH 10;Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| logD | 2.76 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 3.79 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 5.43 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 6.42 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 6.64 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 6.66 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 6.66 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 6.65 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 6.56 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 6.11 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 6,666±0,764 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 4,5 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,36 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,035 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 7,90 x 10-4 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 7,9 x 10-5 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,8 x 10-5 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,6 x 10-5 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,6 x 10-5 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,7 x 10-5 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,7 x 10-5 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,6 x 10-4 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,6 x 10-5 g/L | Banyu Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 5,7 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,6 x 10-4 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,4 x 10-5 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,00 x 10-6 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,0 x 10-7 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,1 x 10-8 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,8 x 10-8 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,8 x 10-8 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,9 x 10-8 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 7,2 x 10-8 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,0 x 10-7 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,8 x 10-8 mol/L | Banyu Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 789.83 | ||
| pKa | 10.11±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 | Sumber Kondisi |
| Area lumahing kutub | 158 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
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