![C42H52N5O9P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′-O- métil-, 3′ – [2-sianoétil N,N-bis(1-métilétil)fosforamidit] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′-O- métil-, 3′ – [2-sianoétil N,N-bis(1-métilétil)fosforamidit] ( ACI) Gambar Pilihan](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′-O- métil-, 3′ – [2-sianoétil N,N-bis(1-métilétil)fosforamidit] ( ACI)
Nomer pendaptaran CAS
199593-09-4
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 801.87 | - |
| pKa (diprediksi) | 10.18±0.20 | Suhu Paling Asam: 25 °C |
SMILES Canonical
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
InChI
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
InChI Key
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Ngaran séjén pikeun Zat ieu
Sitidin,N-asetil-5′-O- [bis(4-metoxyphenyl)phenylmethyl]-2′-O-metil-, 3′ - [2-sianoetil bis(1-métilétil)fosforamidit] (9CI)
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | Kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Sumber Kaayaan Nilai Harta |
| 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 |
| Harta | Nilai | Kaayaan | 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 |
| Kalarutan Intrinsik Massa | 1,8 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,4 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,14 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,1 x 10-3 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,2 x 10-4 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,9 x 10-4 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,8 x 10-4 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,8 x 10-4 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,8 x 10-4 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,2 x 10-4 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,6 x 10-4 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,8 x 10-4 g/L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 2,3 x 10-7 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,8 x 10-3 mol / L | pH 1;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,9 x 10-6 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,0 x 10-7 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,4 x 10-7 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-7 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-7 mol / L | pH 7;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-7 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,8 x 10-7 mol / L | pH 9;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,0 x 10-7 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-7 mol / L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Beurat Molekul | 801.87 | ||
| pKa | 10.18±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 | Kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 18 | (1) ACD | |
| H Akséptor | 14 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 15 | (1) ACD | |
| logP | 6.329±0.771 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 801.87 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 167 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
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