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C47H60N7O10P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2- methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl)phosphoramidite] (ACI)

Substance Detail

CAS Registry Number

251647-55-9

H302

Key Physical Properties Value Condition
Molecular Weight 914.00 -
pKa (Predicted) 9.16±0.20 Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES

N#CCCOP(OC1C(OC(N2C= NC=3C(=O)N=C(NC(=O)C(C)C)NC32)C1OCCOC)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](OCCOC)[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/C47H60N7O10P/c1-30(2)43(55)51-46-50-42-39(44(56)52-46)49-29-53(42)45-41(60-27-26-57-7)40(64-65(62-25-13-24-48)54(  31(3)4)32(5)6)38(63-45)28-61-47(33-14-11-10-12-15-33,34-16-20-36(58-8)21-17-34)35-18-22-37(59-9)23-19-35/h10-12,14-23,29-32,38 ,40-41,45H,13,25-28H2,1-9H3,(H2,50,51,52,55,56)/t38-,40-,41-,45-,65?/m1/s1

InChI Key

LADCDGNEBIQAAU-SBCRAQIVSA-N

17 Other Names for this Substance

Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis(1- methylethyl)phosphoramidite] (9CI); 17: PN: US20030212017 PAGE: 20 claimed sequence;  18: PN: US20030211606 PAGE: 20

claimed sequence; 19: PN: US20040005569 PAGE: 22 claimed sequence; 21: PN: US20040006030 PAGE: 23 claimed sequence; 21: P N: US20040014047 PAGE: 21 claimed sequence; 21: PN: US20040014049 PAGE: 21 claimed sequence; 22: PN: US20030198965 PAG

E: 20 claimed sequence; 22: PN: US20040005570 PAGE: 21 claimed sequence; 22: PN: US20040014048 PAGE: 21 claimed sequence;

22: PN: US20040014050 PAGE: 21 claimed sequence; 23: PN: US20040005565 PAGE: 17- 22 claimed sequence; 23: PN: US20040

014051 PAGE: 23 claimed sequence; 24: PN: US20040014699 PAGE: 21 claimed sequence; 25: PN: US20040006029 PAGE: 23 claimed sequence; 25: PN: WO03106645 PAGE: 73 claimed sequence; 96: PN: US20040005707 PAGE: 21 claimed sequence

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 121 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 2580 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 23500 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 71800 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 89800 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 92100 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 91300 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 82500 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 42200 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 7860 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 164 pH 1; Temp: 25 °C (1) ACD
Koc 3480 pH 2; Temp: 25 °C (1) ACD
Koc 31700 pH 3; Temp: 25 °C (1) ACD
Koc 96900 pH 4; Temp: 25 °C (1) ACD
Koc 1.21 x 105 pH 5; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Koc 1.24 x 105 pH 6; Temp: 25 °C (1) ACD
Koc 1.23 x 105 pH 7; Temp: 25 °C (1) ACD
Koc 1.11 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 56900 pH 9; Temp: 25 °C (1) ACD
Koc 10600 pH 10; Temp: 25 °C (1) ACD
logD 3.95 pH 1; Temp: 25 °C (1) ACD
logD 5.28 pH 2; Temp: 25 °C (1) ACD
logD 6.24 pH 3; Temp: 25 °C (1) ACD
logD 6.73 pH 4; Temp: 25 °C (1) ACD
logD 6.82 pH 5; Temp: 25 °C (1) ACD
logD 6.83 pH 6; Temp: 25 °C (1) ACD
logD 6.83 pH 7; Temp: 25 °C (1) ACD
logD 6.79 pH 8; Temp: 25 °C (1) ACD
logD 6.50 pH 9; Temp: 25 °C (1) ACD
logD 5.77 pH 10; Temp: 25 °C (1) ACD
logP 6.837±0.764 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 4.4 x 10-4 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.34 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 0.016 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 1.7 x 10-3 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 5.7 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 4.6 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 4.4 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 4.5 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 4.9 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 1.0 x 10-3 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 5.2 x 10-3 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 4.5 x 10-4 g/L Unbuffered Water pH 6.99; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 4.8 x 10-7  mol/L Temp: 25 °C (1) ACD
Molar Solubility 3.7 x 10-4  mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 1.7 x 10-5  mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 1.9 x 10-6  mol/L pH 3; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 6.2 x 10-7  mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 5.0 x 10-7  mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 4.8 x 10-7  mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 4.9 x 10-7  mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 5.4 x 10-7  mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-6  mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 5.7 x 10-6  mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 4.9 x 10-7  mol/L Unbuffered Water pH 6.99; Temp: 25 °C (1) ACD
Molecular Weight 914.00    
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 22   (1) ACD
H Acceptors 17   (1) ACD
H Donors 2   (1) ACD
H Donor/Acceptor Sum 19   (1) ACD
logP 6.837±0.764 Temp: 25 °C (1) ACD
Molecular Weight 914.00    

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

Structure Related

Property Value Condition                                              Source
Polar Surface Area 203 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
H302                     Harmful if swallowed European Chemical Agency (ECHA) Classification&Labelling

Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA)

Classification&Labelling Inventory - Notified classification and labelling - most serious notifications


C47H60N7O10P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2- methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl)phosphoramidite] (ACI) Related Video: