![C34H39N3O8 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C34H39N3O8 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 617.69 | - |
| Boiling Point (Predicted) | 762.6±70.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.27±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 13.31±0.70 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C(N)C(=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2OCCOC)C
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(N)C(C)=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C34H39N3O8/c1-22-20-37(33(39)36-31(22)35)32-30(43-19-18-40-2)29(38)28(45-32)21-44-34(23-8-6-5-7-9-23,24-10-14-26(4 1-3)15-11-24)25-12-16-27(42-4)17-13-25/h5-17,20,28-30,32,38H,18-19,21H2,1-4H3,(H2,35,36,39)/t28-,29-,30-,32-/m1/s1
InChI Key
LYKTVJJXZQTNPK-PBAMLIMUSA-N
24 Other Names for this Substance
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methylcytidine (ACI); 11: PN: US20030170636 PAGE: 17 claimed RNA; 12: PN: US20030211606 PAGE: 18 claimed R NA; 12: PN: US20030212017 PAGE: 19 claimed R NA; 14: PN: US20040005569 PAG E: 21 claimed R NA; 15: PN: US20040005565 PAGE: 17- 22 claimed RNA; 15: PN: US20040005570 PAGE: 19 claimed R NA; 15: PN: U S20040006030 PAGE: 22 claimed R NA; 15: PN: US20040014048 PAGE: 19 claimed R NA; 16: PN: US20030171313 PAGE: 9 claimed R N A; 16: PN: US20030198965 PAGE: 19 claimed R NA; 16: PN: US20040014047 PAGE: 19 claimed R NA; 16: PN: US20040014049 PAGE:
19 claimed RNA; 17: PN: US20040014051 PAGE: 21 claimed R NA; 17: PN: US20040014699 PAGE: 19 claimed R NA; 17: PN: W
O03106645 PAGE: 69 claimed R NA; 18: PN: US20040006029 PAGE: 22 claimed R NA; 2′-O-Methoxyethyl-5′-O-dimethoxytrityl-5- methylcytidine; 58: PN: US20030166592 PAGE: 15 claimed R NA; 5: PN: WO2005006958 PAGE: 61 claimed R NA; 7: PN: WO20050 07825 PAGE: 61 claimed R NA; 82: PN: US20040171566 PAGE: 18 claimed R NA; 89: PN: US20040005707 PAGE: 19 claimed R NA; 9: P N: WO03084478 PAGE: 56 claimed R NA
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.56 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.99 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 6.19 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 38.0 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 116 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 146 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 150 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 151 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 151 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 151 | 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 | 13.0 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 16.6 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 51.8 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 318 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 966 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1220 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1260 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 1260 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1260 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1260 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 1.18 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 1.29 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 1.78 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 2.57 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 3.05 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 3.16 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 3.17 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 3.17 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3.17 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.17 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 3.169±0.598 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 5.2 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.51 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.40 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.13 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.020 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.8 x 10-3 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.4 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 x 10-3 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-3 g/L | Unbuffered Water pH 7.05; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 8.4 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.2 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.4 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.1 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.3 x 10-5 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-5 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 8.7 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.5 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.4 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.4 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.4 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.5 x 10-6 mol/L | Unbuffered Water pH 7.05; Temp: 25 °C | (1) ACD |
| Molecular Weight | 617.69 | ||
| pKa | 13.31±0.70 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 4.58±0.10 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 1.89 x 10-24 Torr | 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 | 1.27±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 483.8±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 | 14 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 3.169±0.598 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 617.69 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 134 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 762.6±70.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 116.53±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 415.0±35.7 °C | (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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