![C33H35N3O8 Cytidine, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C33H35N3O8 Cytidine, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- methyl- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 601.65 | - |
| Density (Predicted) | 1.28±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 10.19±0.20 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2OC)NC(=O)C
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)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/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30(42-4)29(38)27(44-31)20-43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37,39)/t27-,29-,30-,31-/m1/s1
InChI Key
FINUHOJILDNELQ-PMFUCWTESA-N
1 Other Name for this Substance
N-Acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methylcytidine (ACI)
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 8.87 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 27.8 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 171 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 515 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 650 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 668 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 668 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 657 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 560 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 229 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 48.6 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 152 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 935 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 2820 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3560 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3660 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3660 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 3600 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3070 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1250 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 2.14 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 2.64 | pH 2; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 3.43 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 3.91 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.01 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.01 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3.94 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.55 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.021±0.768 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.3 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.10 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.032 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-3 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-3 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-3 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-3 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.6 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.9 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-3 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 2.2 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.3 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.6 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-6 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.3 x 10-6 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.2 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.2 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.2 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.6 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.4 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 2.2 x 10-6 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 601.65 | ||
| pKa | 10.19±0.20 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.28±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 466.5±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 11 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 13 | (1) ACD | |
| logP | 4.021±0.768 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 601.65 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 128 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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