![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) Featured duab](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)
CAS Registry Number
Xyoo 199593-09-4
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 801.87 ib | - |
| pKa (Predicted) | 10.18 ± 0.20 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCOP(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)N(C(C)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](OC)[C@@H](O1)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3) =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)47(44-30)47(54-30) -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 Lwm Lub Npe rau Cov Khoom no
Cytidine,Nacetyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphoramide] (9CI)
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 4.77 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 50.1 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2190 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 21700 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 5700 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 7800 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 7900 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 7300 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 1400 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 12300 Nws | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Cov Khoom Muag Khoom Muag Khoom Muag |
| Koc 8.29 pH 1; Kub: 25 ° C (1) ACD |
| Koc 87.1 pH 2; Kub: 25 ° C (1) ACD |
| Koc 3800 pH 3; Kub: 25 ° C (1) ACD |
| Koc 37700 pH 4; Kub: 25 ° C (1) ACD |
| Koc 62000 pH 5; Kub: 25 ° C (1) ACD |
| Koc 65700 pH 6; Kub: 25 ° C (1) ACD |
| Koc 65900 pH 7; Kub: 25 ° C (1) ACD |
| Koc 64700 pH 8; Kub: 25 ° C (1) ACD |
| Koc 54500 pH 9; Kub: 25 ° C (1) ACD |
| Koc 21400 pH 10; Kub: 25 ° C (1) ACD |
| logD 2.43 pH 1; Kub: 25 ° C (1) ACD |
| logD 3.45 pH 2; Kub: 25 ° C (1) ACD |
| logD 5.09 pH 3; Kub: 25 ° C (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 6.09 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 6.30 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 6.33 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 6.33 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 6.32 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 6.25 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 5.84 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 6.329 ± 0.771 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.8 x 10-4 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.4 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.14 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-3 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.2 x 10-4 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.9 x 10-4 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.8 x 10-4 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.8 x 10-4 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.8 x 10-4 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.2 x 10-4 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.6 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.8 x 10-4 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 2.3 x 10-7 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.8 x 10-3 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-6 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.0 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.4 x 10-7 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-7 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-7 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-7 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.0 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-7 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molecular Luj | 801.87 ib | ||
| pKa | 10.18 ± 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 | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 18 | (1) ACD | |
| H Txais | 14 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 15 | (1) ACD | |
| logP | 6.329 ± 0.771 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 801.87 ib |
(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 | 167 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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