![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315 Featured Image](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine.jpg)
C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315
| Key Physical Properties | Value | Condition |
| Molecular Weight | 721.80 | - |
| Melting Point (Experimental) | 107-110 °C | - |
| Density (Predicted) | 1.26±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 8.60±0.40 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C(NC(=O)C=2C=CC=CC2)C(=CN1C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3OCCOC)C
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5) C6=CC=CC=C6
InChI
InChI=1S/C41H43N3O9/c1-27-25-44(40(47)43-37(27)42-38(46)28-11-7-5-8-12-28)39-36(51-24-23-48-2)35(45)34(53-39)26-52-41(29-13
-9-6-10-14-29,30-15-19-32(49-3)20-16-30)31-17-21-33(50-4)22-18-31/h5-22,25,34-36,39,45H,23-24,26H2,1-4H3,(H,42,43,46,47)/t34-,3 5-,36-,39-/m1/s1
InChI Key
BYSCLUAIKFEFAH-LZURGKRNSA-N
23 Other Names for this Substance
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methylcytidine (ACI); 10: PN: WO03084478 PAGE: 57 claimed RNA; 12: PN: US20030170636 PAGE: 17 claimed R NA; 13: PN: US20030212017 PAGE: 19 claimed R NA; 14: PN: US20030
211606 PAGE: 19 claimed R NA; 15: PN: US20040005569 PAGE: 22 claimed R NA; 16: PN: US20040006030 PAGE: 22 claimed R NA; 16: PN: US20040014048 PAGE: 20 claimed R NA; 17: PN: US20030171313 PAGE: 9 claimed R NA; 17: PN: US20040005565 PAGE: 17- 22 claimed RNA; 17: PN: US20040005570 PAGE: 20 claimed R NA; 17: PN: US20040014047 PAGE: 20 claimed R NA; 17: PN: US20040 014050 PAGE: 20 claimed R NA; 18: PN: US20030198965 PAGE: 19 claimed R NA; 18: PN: US20040014699 PAGE: 20 claimed R NA; 19: PN: US20040006029 PAGE: 23 claimed R NA; 19: PN: WO03106645 PAGE: 71 claimed R NA; 59: PN: US20030166592 PAGE: 15 claimed RNA; 6: PN: WO2005006958 PAGE: 62 claimed R NA; 83: PN: US20040171566 PAGE: 18 claimed R NA; 8: PN: WO2005007825
PAGE: 62 claimed R NA; 90: PN: US20040005707 PAGE: 20 claimed R NA; N4-Benzoyl-2′-O-methoxyethyl-5′-O-dimethoxytrityl-5-
methylcytidine
| Properties available |
| Thermal |
Thermal
| Property | Value | Condition | Source |
| Melting Point | 107-110 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus
Spectra available
1H NMR
13C NMR
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 291 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 644 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3690 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 15600 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 23700 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 24800 | pH 6; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Bioconcentration Factor | 23300 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 14100 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3010 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 558 | 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 | 569 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 1260 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 7210 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 30400 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 46300 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 48500 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 45500 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 27500 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 5890 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1090 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.16 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.50 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 5.26 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 5.88 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 6.07 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 6.09 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 6.06 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 5.84 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 5.17 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4.44 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 6.093±0.720 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.3 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.011 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.0 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 8.7 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.1 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 1.4 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.3 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-4 g/L | Unbuffered Water pH 6.97; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.8 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.9 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.2 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.2 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-7 mol/L | Unbuffered Water pH 6.97; Temp: 25 °C | (1) ACD |
| Molecular Weight | 721.80 | ||
| pKa | 8.60±0.40 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.87±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 | 1.26±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 572.5±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 | 15 | (1) ACD | |
| Property | Value | Condition | Source |
| H Acceptors | 12 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 6.093±0.720 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 721.80 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 137 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
| Code | Hazard Statement | Source |
| H335 | May cause respiratory irritation | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
| H319 | Causes serious eye irritation | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
| H315 | Causes skin irritation | European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |
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