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C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI)

Substance Detail

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

Other Names and Identifiers

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

Biological

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)

Chemical

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)

Lipinski

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)

Structure Related

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)


C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI) Related Video: