Home Products C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ - deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ - deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
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PRODUCTS DETAILS
CAS Registry Number 159414-99-0 Key Physical Properties Value Condition Molecular Weight 789.83 - pKa (Predicted) 10.11±0.20 Most Acidic Temp: 25 °C
Canonical SMILES N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(= NC5=O)NC(=O)C)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](F)[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/C41H49FN5O8P/c1-27(2)47(28(3)4)56(53-25-11-23-43)55-38-35(54-39(37(38)42)46-24-22-36(44-29(5)48)45-40(46)49)26-52- 41(30-12-9-8-10-13-30,31-14-18-33(50-6)19-15-31)32-16-20-34(51-7)21-17-32/h8-10,12-22,24,27-28,35,37-39H,11,25-26H2,1-7H3,(H, 44,45,48,49)/t35-,37-,38-,39-,56?/m1/s1 InChI Key CNFKJHKDSRXNFL-UTXREMQHSA-N 1 Other Name for this Substance Cytidine, N -acetyl-5′ -O - [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI) Spectra available Mass Properties available Biological Chemical Lipinski Structure Related Property Value Condition Source Bioconcentration Factor 8.60 pH 1; Temp: 25 °C (1) ACD Bioconcentration Factor 90.3 pH 2; Temp: 25 °C (1) ACD Bioconcentration Factor 3940 pH 3; Temp: 25 °C (1) ACD Bioconcentration Factor 39100 pH 4; Temp: 25 °C (1) ACD Bioconcentration Factor 64300 pH 5; Temp: 25 °C (1) ACD Bioconcentration Factor 68100 pH 6; Temp: 25 °C (1) ACD Bioconcentration Factor 68300 pH 7; Temp: 25 °C (1) ACD Bioconcentration Factor 66800 pH 8; Temp: 25 °C (1) ACD Bioconcentration Factor 54300 pH 9; Temp: 25 °C (1) ACD Bioconcentration Factor 19200 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 12.6 pH 1; Temp: 25 °C (1) ACD Koc 133 pH 2; Temp: 25 °C (1) ACD Koc 5790 pH 3; Temp: 25 °C (1) ACD Koc 57400 pH 4; Temp: 25 °C (1) ACD Koc 94500 pH 5; Temp: 25 °C (1) ACD Koc 1.00 x 105 pH 6; Temp: 25 °C (1) ACD Koc 1.00 x 105 pH 7; Temp: 25 °C (1) ACD Koc 98200 pH 8; Temp: 25 °C (1) ACD Koc 79700 pH 9; Temp: 25 °C (1) ACD Koc 28200 pH 10; Temp: 25 °C (1) ACD
Property Value Condition Source logD 2.76 pH 1; Temp: 25 °C (1) ACD logD 3.79 pH 2; Temp: 25 °C (1) ACD logD 5.43 pH 3; Temp: 25 °C (1) ACD logD 6.42 pH 4; Temp: 25 °C (1) ACD logD 6.64 pH 5; Temp: 25 °C (1) ACD logD 6.66 pH 6; Temp: 25 °C (1) ACD logD 6.66 pH 7; Temp: 25 °C (1) ACD logD 6.65 pH 8; Temp: 25 °C (1) ACD logD 6.56 pH 9; Temp: 25 °C (1) ACD logD 6.11 pH 10; Temp: 25 °C (1) ACD logP 6.666±0.764 Temp: 25 °C (1) ACD Mass Intrinsic Solubility 4.5 x 10-5 g/L Temp: 25 °C (1) ACD Mass Solubility 0.36 g/L pH 1; Temp: 25 °C (1) ACD Mass Solubility 0.035 g/L pH 2; Temp: 25 °C (1) ACD Mass Solubility 7.90 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD Mass Solubility 7.9 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD Mass Solubility 4.8 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD Mass Solubility 4.6 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD Mass Solubility 4.6 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD Mass Solubility 4.7 x 10-5 g/L pH 8; Temp: 25 °C (1) ACD Mass Solubility 5.7 x 10-5 g/L pH 9; Temp: 25 °C (1) ACD Mass Solubility 1.6 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD Mass Solubility 4.6 x 10-5 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD Molar Intrinsic Solubility 5.7 x 10-8 mol/L Temp: 25 °C (1) ACD Molar Solubility 4.6 x 10-4 mol/L pH 1; Temp: 25 °C (1) ACD Molar Solubility 4.4 x 10-5 mol/L pH 2; Temp: 25 °C (1) ACD Molar Solubility 1.00 x 10-6 mol/L pH 3; Temp: 25 °C (1) ACD Molar Solubility 1.0 x 10-7 mol/L pH 4; Temp: 25 °C (1) ACD Molar Solubility 6.1 x 10-8 mol/L pH 5; Temp: 25 °C (1) ACD Molar Solubility 5.8 x 10-8 mol/L pH 6; Temp: 25 °C (1) ACD Molar Solubility 5.8 x 10-8 mol/L pH 7; Temp: 25 °C (1) ACD Molar Solubility 5.9 x 10-8 mol/L pH 8; Temp: 25 °C (1) ACD
Property Value Condition Source Molar Solubility 7.2 x 10-8 mol/L pH 9; Temp: 25 °C (1) ACD Molar Solubility 2.0 x 10-7 mol/L pH 10; Temp: 25 °C (1) ACD Molar Solubility 5.8 x 10-8 mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD Molecular Weight 789.83 pKa 10.11±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 Polar Surface Area 158 A2 (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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