C34H39N3O8 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)

product

C34H39N3O8 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Physical properties

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

Other Names and Identifiers

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

Predicted Properties

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)

Predicted Spectra

Spectra available
1H NMR
13C NMR


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