![C41H49FN5O8P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′ – déoksi-2′-fluoro-, 3′ – [2-sianoetil N,N-bis(1-métilétil)fosfor amida] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H49FN5O8P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′-deoksi-2′-fluoro-, 3′- [2-sianoétil N,N-bis(1-métilétil)fosfor amida] (ACI)](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine.png)
C41H49FN5O8P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′ – déoksi-2′-fluoro-, 3′ – [2-sianoetil N,N-bis(1-métilétil)fosfor amida] (ACI)
Nomer pendaptaran CAS
159414-99-0
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 789.83 | - |
| pKa (diprediksi) | 10.11±0.20 | Suhu Paling Asam: 25 °C |
SMILES Canonical
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) (OC)C=C4)C5=CC=CC=C5
InChI
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)4)40(44-29)42-40(5)40 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
Konci InChI
CNFKJHKDSRXNFL-UTXREMQHSA-N
1 Ngaran séjén pikeun Zat ieu
Sitidin,N-asetil-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI)
Spéktra sadia
Massa
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | 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 |
| Harta | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 4,5 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,36 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,035 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,90 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,9 x 10-5 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,8 x 10-5 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,6 x 10-5 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,6 x 10-5 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,7 x 10-5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,6 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,6 x 10-5 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 5,7 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,6 x 10-4 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,4 x 10-5 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,00 x 10-6 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,0 x 10-7 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,1 x 10-8 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,8 x 10-8 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,8 x 10-8 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,9 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 7,2 x 10-8 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,0 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,8 x 10-8 mol/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 789.83 | ||
| pKa | 10.11±0.20 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 158 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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