![C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N, N-bis (1-methylethyl) Phosphor amidite (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI) Featured duab](https://cdn.globalso.com/nvchem/C41H49FN5O8P-Cytidine.png)
C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N, N-bis (1-methylethyl) Phosphor amidite (ACI)
CAS Registry Number
159414-99-0
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 789.83 ib | - |
| pKa (Predicted) | 10.11 ± 0.20 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCOP(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
Isomeric 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
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(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
InChI Key
CNFKJHKDSRXNFL-UTXREMQHSA-N
1 Lwm Lub Npe rau Cov Khoom no
Cytidine,Nacetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphor amidite] (9CI)
Spectra muaj
Pawg
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 8.60 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 90.3 ua | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 3940 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 9100 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6 4300 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6 8100 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6 8300 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6 6800 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 5 4300 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | Xyoo 19200 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 12.6 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 133 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 5790 ua | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 5 7400 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 9 4500 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 105 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 105 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 98200 ua | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 7 9700 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 28200 ib | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 2.76 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 3.79 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 5.43 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 6.42 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 6.64 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 6.66 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 6.66 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 6.65 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 6.56 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 6.11 | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 6.666 ± 0.764 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 4.5 x 10-5 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.36 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.035 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7.90 x 10-4 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7.9 x 10-5 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.8 x 10-5 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.6 x 10-5 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.6 x 10-5 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-5 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.7 x 10-5 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.6 x 10-4 g/L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.6 x 10-5 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 5.7 x 10-8 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.6 x 10-4 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.4 x 10-5 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.00 x 10-6 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.0 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.1 x 10-8 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.8 x 10-8 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.8 x 10-8 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.9 x 10-8 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 7.2 x 10-8 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.0 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.8 x 10-8 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 789.83 ib | ||
| pKa | 10.11 ± 0.20 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.57 ± 0.20 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 158 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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