C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ - [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI)

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  • C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ - [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI)

PRODUCTS DETAILS

CAS Registry Number 199593-09-4
Key Physical Properties Value Condition
Molecular Weight 801.87 -
pKa (Predicted) 10.18±0.20 Most Acidic Temp: 25 °C
Canonical SMILES N#CCCOP(OC1C(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)N(C(C)C)C(C)C Isomeric SMILES C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@H](O1)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/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8)46-25-23-37(44-30(5)48)45-41(46)49)27-53 -42(31-13-10-9-11-14-31,32-15-19-34(50-6)20-16-32)33-17-21-35(51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H,12,26-27H2,1-8H3,(   H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1 InChI Key WNWUMIPFLOKTEZ-UAQIPLLRSA-N 1 Other Name for this Substance Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI) Properties available Biological Chemical Lipinski Structure Related
Property Value Condition Source
Bioconcentration Factor 4.77 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 50.1 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 2190 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 21700 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 35700 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 37800 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 37900 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 37300 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 31400 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 12300 pH 10; Temp: 25 °C (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Property                                                Value                                                      Condition                                              Source
Koc                                                           8.29                                                           pH 1; Temp: 25 °C                               (1) ACD
Koc                                                           87.1                                                          pH 2; Temp: 25 °C                               (1) ACD
Koc                                                           3800                                                         pH 3; Temp: 25 °C                               (1) ACD
Koc                                                           37700                                                      pH 4; Temp: 25 °C                               (1) ACD
Koc                                                           62000                                                       pH 5; Temp: 25 °C                               (1) ACD
Koc                                                           65700                                                       pH 6; Temp: 25 °C                               (1) ACD
Koc                                                           65900                                                       pH 7; Temp: 25 °C                               (1) ACD
Koc                                                           64700                                                       pH 8; Temp: 25 °C                               (1) ACD
Koc                                                           54500                                                       pH 9; Temp: 25 °C                               (1) ACD
Koc                                                           21400                                                       pH 10; Temp: 25 °C                            (1) ACD
logD                                                         2.43                                                           pH 1; Temp: 25 °C                               (1) ACD
logD                                                         3.45                                                           pH 2; Temp: 25 °C                               (1) ACD
logD                                                         5.09                                                           pH 3; Temp: 25 °C                               (1) ACD
 
Property Value Condition Source
logD 6.09 pH 4; Temp: 25 °C (1) ACD
logD 6.30 pH 5; Temp: 25 °C (1) ACD
logD 6.33 pH 6; Temp: 25 °C (1) ACD
logD 6.33 pH 7; Temp: 25 °C (1) ACD
logD 6.32 pH 8; Temp: 25 °C (1) ACD
logD 6.25 pH 9; Temp: 25 °C (1) ACD
logD 5.84 pH 10; Temp: 25 °C (1) ACD
logP 6.329±0.771 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 1.8 x 10-4 g/L Temp: 25 °C (1) ACD
Mass Solubility 1.4 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 0.14 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-3 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 3.2 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 1.9 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 2.2 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 5.6 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 1.8 x 10-4 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 2.3 x 10-7  mol/L Temp: 25 °C (1) ACD
Molar Solubility 1.8 x 10-3  mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.7 x 10-4  mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 3.9 x 10-6  mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 4.0 x 10-7  mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 2.4 x 10-7  mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7  mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7  mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7  mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 2.8 x 10-7  mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 7.0 x 10-7  mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 2.3 x 10-7  mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
 
Property Value Condition Source
Molecular Weight 801.87    
pKa 10.18±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)
Property Value Condition Source
Freely Rotatable Bonds 18   (1) ACD
H Acceptors 14   (1) ACD
H Donors 1   (1) ACD
H Donor/Acceptor Sum 15   (1) ACD
logP 6.329±0.771 Temp: 25 °C (1) ACD
Molecular Weight 801.87    
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Property Value Condition                                  Source
Polar Surface Area 167 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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