![C42H52N5O9P Cítídín, N-aicéitil-5′ -O- [bis(4-methocsaifeinil)feinilmeitil]-2′ -O- meitile-, 3′ – [2-chianoethyl N,N-bis(1-meitileitil)fosfaraimít] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cítídín, N-aicéitil-5′ -O- [bis(4-methocsaifeinil)feinilmeitil]-2′ -O- meitile-, 3′ – [2-chianoethyl N,N-bis(1-meitileitil)fosfaraimít] ( ACI) Íomhá Réadmhaoin](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Cítídín, N-aicéitil-5′ -O- [bis(4-methocsaifeinil)feinilmeitil]-2′ -O- meitile-, 3′ – [2-chianoethyl N,N-bis(1-meitileitil)fosfaraimít] ( ACI)
Uimhir Chláraithe CAS
199593-09-4
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 801.87 | - |
| pKa (Tuartha) | 10.18±0.20 | Teocht is Airde: 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 Isiméireacha
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
Eochair InChI
WNWUMIPPFLOKTEZ-UAQIPLLRSA-N
1 Ainm Eile don tSubstaint seo
Citídine,N-aicéitil-5′ -O- [bis(4- meatocsaifeinil)feinilmeitil]-2′ -O-meitil-, 3′ - [2-cianoethyl bis(1-meitileitil)fosfaraimidít] (9CI)
Airíonna ar fáil
Bitheolaíoch
Ceimiceach
Lipinski
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 4.77 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 50.1 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 2190 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 21700 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 35700 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 37800 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 37900 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 37300 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 31400 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 12300 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Foinse Coinníoll Luach Maoine |
| Koc 8.29 pH 1; Teocht: 25 °C (1) ACD |
| Koc 87.1 pH 2; Teocht: 25 °C (1) ACD |
| Koc 3800 pH 3; Teocht: 25 °C (1) ACD |
| Koc 37700 pH 4; Teocht: 25 °C (1) ACD |
| Koc 62000 pH 5; Teocht: 25 °C (1) ACD |
| Koc 65700 pH 6; Teocht: 25 °C (1) ACD |
| Koc 65900 pH 7; Teocht: 25 °C (1) ACD |
| Koc 64700 pH 8; Teocht: 25 °C (1) ACD |
| Koc 54500 pH 9; Teocht: 25 °C (1) ACD |
| Koc 21400 pH 10; Teocht: 25 °C (1) ACD |
| logD 2.43 pH 1; Teocht: 25 °C (1) ACD |
| logD 3.45 pH 2; Teocht: 25 °C (1) ACD |
| logD 5.09 pH 3; Teocht: 25 °C (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| logD | 6. 09 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | 6.33 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | 6.32 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | 6.25 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | 5.84 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | 6.329±0.771 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 1.8 x 10-4 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.4 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.14 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.1 x 10-3 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 3.2 x 10-4 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.9 x 10-4 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.8 x 10-4 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.8 x 10-4 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.8 x 10-4 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 2.2 x 10-4 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 5.6 x 10-4 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 1.8 x 10-4 g/L | Uisce Neamh-mhaolaithe pH 7.00; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 2.3 x 10-7 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.8 x 10-3 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.9 x 10-6 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 4.0 x 10-7 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.4 x 10-7 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.3 x 10-7 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.3 x 10-7 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.3 x 10-7 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.8 x 10-7 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 7.0 x 10-7 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.3 x 10-7 mol/L | Uisce Neamh-mhaolaithe pH 7.00; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Meáchan Móilíneach | 801.87 | ||
| pKa | 10.18±0.20 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Teocht is Bunúsaí: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 18 | (1) ACD | |
| H Glacadóirí | 14 | (1) ACD | |
| H Deontóirí | 1 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 15 | (1) ACD | |
| logP | 6.329±0.771 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 801.87 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Maoin | Luach | Foinse Coinníoll |
| Achar Dromchla Polar | 167 A2 | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1H NMR
13C NMR
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