![C42H52N5O9P Cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -O- methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -O- methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] ( ACI) Ìomhaigh sònraichte](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -O- methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] ( ACI)
Àireamh Clàraidh CAS
199593-09-4
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 801.87 | - |
| pKa (Air a ro-innse) | 10.18±0.20 | Teòthachd as searbhach: 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
SMILES Isomeric
C(OC[C@@H]1[C@H](OP(N(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
Iuchrach InChI
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Ainm eile do'n t-Suim so
Citidine,N- acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphoramidite] (9CI)
Togalaichean rim faighinn
Bith-eòlasach
Ceimigeach
Lipinski
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 4.77 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 50.1 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 2190 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 21700 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 35700 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 37800 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 37900 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 37300 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 31400 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 12300 | pH 10; Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Stòr Suidheachadh Luach Seilbh |
| Koc 8.29 pH 1; Teòthachd: 25 °C (1) ACD |
| Koc 87,1 pH 2; Teòthachd: 25 °C (1) ACD |
| Koc 3800 pH 3; Teòthachd: 25 °C (1) ACD |
| Koc 37700 pH 4; Teòthachd: 25 °C (1) ACD |
| Koc 62000 pH 5; Teòthachd: 25 °C (1) ACD |
| Koc 65700 pH 6; Teòthachd: 25 °C (1) ACD |
| Koc 65900 pH 7; Teòthachd: 25 °C (1) ACD |
| Koc 64700 pH 8; Teòthachd: 25 °C (1) ACD |
| Koc 54500 pH 9; Teòthachd: 25 °C (1) ACD |
| Koc 21400 pH 10; Teòthachd: 25 °C (1) ACD |
| logD 2,43 pH 1; Teòthachd: 25 °C (1) ACD |
| logD 3,45 pH 2; Teòthachd: 25 °C (1) ACD |
| logD 5,09 pH 3; Teòthachd: 25 °C (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | 6.09 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 6.33 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 6.32 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 6.25 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 5.84 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 6.329±0.771 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 1.8 x 10-4 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.4 g/l | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.14 g/l | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.1 x 10-3 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.2 x 10-4 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.9 x 10-4 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.8 x 10-4 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.8 x 10-4 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.8 x 10-4 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 2.2 x 10-4 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.6 x 10-4 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.8 x 10-4 g/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 2.3 x 10-7 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.8 x 10-3 mol / l | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.7 x 10-4 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.9 x 10-6 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 4.0 x 10-7 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.4 x 10-7 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-7 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-7 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-7 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.8 x 10-7 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.0 x 10-7 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-7 mol/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Cuideam Molecular | 801.87 | ||
| pKa | 10.18±0.20 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 18 | (1) ACD | |
| H Luchd-gabhail | 14 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 15 | (1) ACD | |
| logP | 6.329±0.771 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 801.87 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Stòr suidheachadh |
| Raon uachdar Polar | 167 A2 | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1H NMR
13C NMR
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