Home Products C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ - fluoro-, 3′ - [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI)
C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ - fluoro-, 3′ - [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI)
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CAS Registry Number 146954-75-8 Key Physical Properties Value Condition Molecular Weight 748.78 - pKa (Predicted) 9.39±0.10 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(=O)NC5=O)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)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C= C4)C5=CC=CC=C5 InChI InChI= 1S/C39H46FN4O8P/c1-26(2)44(27(3)4)53(50-24-10-22-41)52-36-33(51-37(35(36)40)43-23-21-34(45)42-38(43)46)25-49-39(28-11 -8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1-6H3,(H,42,45,46)/t3 3-,35-,36-,37-,53?/m1/s1 InChI Key HQHQPAYRJJMYQX-DJTPZYMWSA-N 1 Other Name for this Substance Uridine, 5′ -O - [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI) Properties available Biological Chemical Lipinski Structure Related Property Value Condition Source Bioconcentration Factor 457 pH 1; Temp: 25 °C (1) ACD Bioconcentration Factor 3690 pH 2; Temp: 25 °C (1) ACD Bioconcentration Factor 27700 pH 3; Temp: 25 °C (1) ACD Bioconcentration Factor 82900 pH 4; Temp: 25 °C (1) ACD Bioconcentration Factor 1.04 x 105 pH 5; Temp: 25 °C (1) ACD Bioconcentration Factor 1.06 x 105 pH 6; Temp: 25 °C (1) ACD Bioconcentration Factor 1.06 x 105 pH 7; Temp: 25 °C (1) ACD Bioconcentration Factor 1.02 x 105 pH 8; Temp: 25 °C (1) ACD Bioconcentration Factor 76200 pH 9; Temp: 25 °C (1) ACD Bioconcentration Factor 22000 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 592 pH 1; Temp: 25 °C (1) ACD Koc 4790 pH 2; Temp: 25 °C (1) ACD Koc 36000 pH 3; Temp: 25 °C (1) ACD Koc 1.07 x 105 pH 4; Temp: 25 °C (1) ACD Koc 1.34 x 105 pH 5; Temp: 25 °C (1) ACD Koc 1.38 x 105 pH 6; Temp: 25 °C (1) ACD Koc 1.37 x 105 pH 7; Temp: 25 °C (1) ACD Koc 1.33 x 105 pH 8; Temp: 25 °C (1) ACD Koc 98800 pH 9; Temp: 25 °C (1) ACD Koc 28600 pH 10; Temp: 25 °C (1) ACD logD 4.55 pH 1; Temp: 25 °C (1) ACD logD 5.46 pH 2; Temp: 25 °C (1) ACD logD 6.33 pH 3; Temp: 25 °C (1) ACD
Property Value Condition Source logD 6.81 pH 4; Temp: 25 °C (1) ACD logD 6.91 pH 5; Temp: 25 °C (1) ACD logD 6.92 pH 6; Temp: 25 °C (1) ACD logD 6.92 pH 7; Temp: 25 °C (1) ACD logD 6.90 pH 8; Temp: 25 °C (1) ACD logD 6.77 pH 9; Temp: 25 °C (1) ACD logD 6.23 pH 10; Temp: 25 °C (1) ACD logP 6.918±0.641 Temp: 25 °C (1) ACD Mass Intrinsic Solubility 2.2 x 10-5 g/L Temp: 25 °C (1) ACD Mass Solubility 5.1 x 10-3 g/L pH 1; Temp: 25 °C (1) ACD Mass Solubility 6.3 x 10-4 g/L pH 2; Temp: 25 °C (1) ACD Mass Solubility 8.2 x 10-5 g/L pH 3; Temp: 25 °C (1) ACD Mass Solubility 2.8 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD Mass Solubility 2.2 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD Mass Solubility 2.2 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD Mass Solubility 2.2 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD Mass Solubility 2.2 x 10-5 g/L pH 8; Temp: 25 °C (1) ACD Mass Solubility 3.0 x 10-5 g/L pH 9; Temp: 25 °C (1) ACD Mass Solubility 1.0 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD Mass Solubility 2.2 x 10-5 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD Molar Intrinsic Solubility 2.9 x 10-8 mol/L Temp: 25 °C (1) ACD Molar Solubility 6.8 x 10-6 mol/L pH 1; Temp: 25 °C (1) ACD Molar Solubility 8.4 x 10-7 mol/L pH 2; Temp: 25 °C (1) ACD Molar Solubility 1.1 x 10-7 mol/L pH 3; Temp: 25 °C (1) ACD Molar Solubility 3.7 x 10-8 mol/L pH 4; Temp: 25 °C (1) ACD Molar Solubility 3.0 x 10-8 mol/L pH 5; Temp: 25 °C (1) ACD Molar Solubility 2.9 x 10-8 mol/L pH 6; Temp: 25 °C (1) ACD Molar Solubility 2.9 x 10-8 mol/L pH 7; Temp: 25 °C (1) ACD Molar Solubility 3.0 x 10-8 mol/L pH 8; Temp: 25 °C (1) ACD Molar Solubility 4.0 x 10-8 mol/L pH 9; Temp: 25 °C (1) ACD Molar Solubility 1.4 x 10-7 mol/L pH 10; Temp: 25 °C (1) ACD Molar Solubility 2.9 x 10-8 mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Property Value Condition Source Molecular Weight 748.78 pKa 9.39±0.10 Most Acidic Temp: 25 °C (1) ACD pKa 3.45±0.70 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 17 (1) ACD H Acceptors 12 (1) ACD H Donors 1 (1) ACD H Donor/Acceptor Sum 13 (1) ACD logP 6.918±0.641 Temp: 25 °C (1) ACD Molecular Weight 748.78
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) Property Value Condition Source Polar Surface Area 145 A2 (1) ACD
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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