C33H35N3O8 Cytidine, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- methyl- (9CI, ACI)

product

C33H35N3O8 Cytidine, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- methyl- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Physical properties

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

Other Names and Identifiers

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)

Predicted Properties

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)

Predicted Spectra

Spectra available
1H NMR
13C NMR


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