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C45H56N7O9P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphoramidite] (ACI)

Substance Detail

CAS Registry Number

150780-67-9

H303

Key Physical Properties Value Condition
Molecular Weight 869.94 -
pKa (Predicted) 9.16±0.20 Most Acidic Temp: 25 °C

Other Names and Identifiers

N#CCCOP(OC1C(OC(N2C= NC=3C(=O)N=C(NC(=O)C(C)C)NC32)C1OC)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)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)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/C45H56N7O9P/c1-28(2)41(53)49-44-48-40-37(42(54)50-44)47-27-51(40)43-39(57-9)38(61-62(59-25-13-24-

46)52(29(3)4)30(5)6)36(60-43)26-58-45(31-14-11-10-12-15-31,32-16-20-34(55-7)21-17-32)33-18-22-35(56-8)23-19-33/h10-12,14-23,27 -30,36,38-39,43H,13,25-26H2,1-9H3,(H2,48,49,50,53,54)/t36-,38-,39-,43-,62?/m1/s1

InChI Key

IRRDHRZUOZNWDJ-MLLDKZSOSA-N

1 Other Name for this Substance

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

Experimental Spectra

Spectra available
13 C NMR
Hetero NMR

Predicted Properties

Properties available
Biological
Chemical
Lipinski
Structure Related

Biological

Property Value Condition Source
Bioconcentration Factor 183 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 3890 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 35500 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.08 x 105 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.36 x 105 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.39 x 105 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.38 x 105 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.24 x 105 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 63600 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 11900 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 220 pH 1; Temp: 25 °C (1) ACD
Koc 4680 pH 2; Temp: 25 °C (1) ACD
Koc 42600 pH 3; Temp: 25 °C (1) ACD
Koc 1.30 x 105 pH 4; Temp: 25 °C (1) ACD
Koc 1.63 x 105 pH 5; Temp: 25 °C (1) ACD
Koc 1.67 x 105 pH 6; Temp: 25 °C (1) ACD
Koc 1.65 x 105 pH 7; Temp: 25 °C (1) ACD
Koc 1.49 x 105 pH 8; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Koc 76400 pH 9; Temp: 25 °C (1) ACD
Koc 14200 pH 10; Temp: 25 °C (1) ACD
logD 4.19 pH 1; Temp: 25 °C (1) ACD
logD 5.52 pH 2; Temp: 25 °C (1) ACD
logD 6.48 pH 3; Temp: 25 °C (1) ACD
logD 6.96 pH 4; Temp: 25 °C (1) ACD
logD 7.06 pH 5; Temp: 25 °C (1) ACD
logD 7.07 pH 6; Temp: 25 °C (1) ACD
logD 7.07 pH 7; Temp: 25 °C (1) ACD
logD 7.02 pH 8; Temp: 25 °C (1) ACD
logD 6.73 pH 9; Temp: 25 °C (1) ACD
logD 6.00 pH 10; Temp: 25 °C (1) ACD
logP 7.072±0.721 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 1.2 x 10-4 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.096 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 4.3 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 4.8 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 1.6 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 1.4 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 2.7 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 1.4 x 10-3 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 1.2 x 10-4 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 1.4 x 10-7  mol/L Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-4  mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 5.0 x 10-6  mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 5.5 x 10-7  mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 1.8 x 10-7  mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-7  mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-7  mol/L pH 6; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 1.4 x 10-7  mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 1.6 x 10-7  mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 3.1 x 10-7  mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 1.6 x 10-6  mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-7  mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molecular Weight 869.94    
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)

Lipinski

Property Value Condition Source
Freely Rotatable Bonds 19   (1) ACD
H Acceptors 16   (1) ACD
H Donors 2   (1) ACD
H Donor/Acceptor Sum 18   (1) ACD
logP 7.072±0.721 Temp: 25 °C (1) ACD
Molecular Weight 869.94    

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

Structure Related

Property Value Condition                                              Source
Polar Surface Area 194 A2 (1) ACD

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

Predicted Spectra

Spectra available
1 H NMR
13 C NMR

GHS Hazard Statements

Code Hazard Statement Source
H303 May be harmful if swallowed Expert Curated

C45H56N7O9P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphoramidite] (ACI) Related Video: