C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methyl ethyl)phosphoramidite] (ACI)

product

C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methyl ethyl)phosphoramidite] (ACI)

Basic Information:


Product Detail

Product Tags

Substance Detail

CAS Registry Number

144089-97-4

Key Physical Properties Value Condition
Molecular Weight 857.91 -
pKa (Predicted) 9.16±0.20 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= NC=6C(=O)N=C(NC(=O)C(C)C)NC65)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)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C =C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6

InChI

InChI= 1S/C44H53FN7O8P/c1-27(2)40(53)49-43-48-39-37(41(54)50-43)47-26-51(39)42-36(45)38(60-61(58-24-12-23-46)52(28(3)4)29(5) 6)35(59-42)25-57-44(30-13-10-9-11-14-30,31-15-19-33(55-7)20-16-31)32-17-21-34(56-8)22-18-32/h9-11,13-22,26-29,35-36,38,42H,12, 24-25H2,1-8H3,(H2,48,49,50,53,54)/t35-,36-,38-,42-,61?/m1/s1

InChI Key

KJFUMXZZVYMQEU-AOCJBPQJSA-N

1 Other Name for this Substance

Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis(1-methyl ethyl)phosphoramidite] (9CI)

Predicted Properties

Properties available
Biological
Chemical
Lipinski
Structure Related

Biological

Property Value Condition Source
Bioconcentration Factor 298 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 6350 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 57800 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.76 x 105 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 2.21 x 105 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 2.26 x 105 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 2.24 x 105 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 2.03 x 105 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.04 x 105 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 19300 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                                                           312                                                            pH 1; Temp: 25 °C                               (1) ACD
Koc                                                           6630                                                         pH 2; Temp: 25 °C                               (1) ACD
Koc                                                           60400                                                       pH 3; Temp: 25 °C                               (1) ACD
Koc                                                           1.84 x 105                                                          pH 4; Temp: 25 °C                               (1) ACD
Koc                                                           2.31 x 105                                                          pH 5; Temp: 25 °C                               (1) ACD
Koc                                                           2.37 x 105                                                          pH 6; Temp: 25 °C                               (1) ACD
Koc                                                           2.35 x 105                                                          pH 7; Temp: 25 °C                               (1) ACD
Koc                                                           2.12 x 105                                                          pH 8; Temp: 25 °C                               (1) ACD
Koc                                                           1.08 x 105                                                          pH 9; Temp: 25 °C                               (1) ACD
Koc                                                           20200                                                       pH 10; Temp: 25 °C                            (1) ACD
logD                                                         4.47                                                           pH 1; Temp: 25 °C                               (1) ACD
logD                                                         5.80                                                           pH 2; Temp: 25 °C                               (1) ACD

 

Property Value Condition Source
logD 6.76 pH 3; Temp: 25 °C (1) ACD
logD 7.24 pH 4; Temp: 25 °C (1) ACD
logD 7.34 pH 5; Temp: 25 °C (1) ACD
logD 7.35 pH 6; Temp: 25 °C (1) ACD
logD 7.35 pH 7; Temp: 25 °C (1) ACD
logD 7.30 pH 8; Temp: 25 °C (1) ACD
logD 7.01 pH 9; Temp: 25 °C (1) ACD
logD 6.28 pH 10; Temp: 25 °C (1) ACD
logP 7.351±0.713 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 3.0 x 10-5 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.022 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 1.0 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 3.9 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 3.0 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 3.0 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 3.3 x 10-5 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 6.5 x 10-5 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 3.5 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 3.0 x 10-5 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 3.5 x 10-8  mol/L Temp: 25 °C (1) ACD
Molar Solubility 2.6 x 10-5  mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.2 x 10-6  mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-7  mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 4.5 x 10-8  mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 3.6 x 10-8  mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 3.5 x 10-8  mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 3.5 x 10-8  mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 3.9 x 10-8  mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 7.6 x 10-8  mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 4.1 x 10-7  mol/L pH 10; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 3.5 x 10-8 mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molecular Weight 857.91    
pKa 9.16±0.20 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)

Structure Related

Property Value Condition                                  Source
Polar Surface Area 184 A2 (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 18   (1) ACD
H Acceptors 15   (1) ACD
H Donors 2   (1) ACD
H Donor/Acceptor Sum 17   (1) ACD
logP 7.351±0.713 Temp: 25 °C (1) ACD
Molecular Weight 857.91    

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)


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