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C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphoramidite] (ACI)

Substance Detail

CAS Registry Number

251647-53-7

H302

Key Physical Properties Value Condition
Molecular Weight 932.01 -
pKa (Predicted) 7.87±0.43 Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical SMILES

N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OCCOC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC) C=C7)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)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5 =CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7

InChI

InChI= 1S/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9-13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1/s1

InChI Key

VPBYBQBHLYRLHG-HDMAWCRFSA-N

16 Other Names for this Substance

Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl bis(1-methylethyl)

phosphoramidite] (9CI); 16: PN: US20030211606 PAGE: 19 claimed sequence;  16: PN: US20030212017 PAGE: 20 claimed sequence;  17: PN: US20040005569 PAGE: 22 claimed sequence;  19: PN: US20040006030 PAGE: 23 claimed sequence;  19: PN: US20040014047

PAGE: 21 claimed sequence;  19: PN: US20040014049 PAGE: 21 claimed sequence; 20: PN: US20040005570 PAGE: 20 claimed

sequence; 20: PN: US20040014048 PAGE: 21 claimed sequence; 20: PN: US20040014050 PAGE: 20 claimed sequence; 21: PN: U

S20040005565 PAGE: 17- 22 claimed sequence; 21: PN: US20040014051 PAGE: 23 claimed sequence; 22: PN: US20040014699 PAGE: 20 claimed sequence; 23: PN: US20040006029 PAGE: 23 claimed sequence;  23: PN: WO03106645 PAGE: 73 claimed sequence; 94: P  N: US20040005707 PAGE: 20 claimed sequence

Experimental Spectra

Spectra available
1 H NMR
13 C NMR
Hetero NMR

Predicted Properties

Properties available
Biological
Chemical
Lipinski
Structure Related

Biological

Property Value Condition Source
Bioconcentration Factor 2680 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 71500 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 7.21 x 105 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 8.48 x 105 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 1.39 x 105 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 40300 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 1360 pH 1; Temp: 25 °C (1) ACD
Koc 36300 pH 2; Temp: 25 °C (1) ACD
Koc 3.66 x 105 pH 3; Temp: 25 °C (1) ACD
Koc 1.13 x 106 pH 4; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Koc 1.42 x 106 pH 5; Temp: 25 °C (1) ACD
Koc 1.42 x 106 pH 6; Temp: 25 °C (1) ACD
Koc 1.17 x 106 pH 7; Temp: 25 °C (1) ACD
Koc 4.30 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 70800 pH 9; Temp: 25 °C (1) ACD
Koc 20500 pH 10; Temp: 25 °C (1) ACD
logD 5.77 pH 1; Temp: 25 °C (1) ACD
logD 7.20 pH 2; Temp: 25 °C (1) ACD
logD 8.20 pH 3; Temp: 25 °C (1) ACD
logD 8.69 pH 4; Temp: 25 °C (1) ACD
logD 8.79 pH 5; Temp: 25 °C (1) ACD
logD 8.79 pH 6; Temp: 25 °C (1) ACD
logD 8.71 pH 7; Temp: 25 °C (1) ACD
logD 8.27 pH 8; Temp: 25 °C (1) ACD
logD 7.49 pH 9; Temp: 25 °C (1) ACD
logD 6.95 pH 10; Temp: 25 °C (1) ACD
logP 8.803±0.766 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 5.4 x 10-5 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.051 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 1.9 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 1.9 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 6.0 x 10-5 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 4.8 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 4.8 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 5.8 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 1.6 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 9.3 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 3.6 x 10-3 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 5.7 x 10-5 g/L Unbuffered Water pH 6.97; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 5.8 x 10-8  mol/L Temp: 25 °C (1) ACD
Molar Solubility 5.5 x 10-5  mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 2.0 x 10-6  mol/L pH 2; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 2.0 x 10-7  mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 6.4 x 10-8  mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 5.1 x 10-8  mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 5.1 x 10-8  mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 6.2 x 10-8  mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 1.7 x 10-7  mol/L pH 8; Temp: 25 °C (1) ACD
Molar Solubility 1.0 x 10-6  mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 3.9 x 10-6  mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 6.1 x 10-8  mol/L Unbuffered Water pH 6.97; Temp: 25 °C (1) ACD
Molecular Weight 932.01    
pKa 7.87±0.43 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 16   (1) ACD
H Donors 1   (1) ACD
H Donor/Acceptor Sum 17   (1) ACD
logP 8.803±0.766 Temp: 25 °C (1) ACD
Molecular Weight 932.01    

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

Structure Related

Property Value Condition                                              Source
Polar Surface Area 187 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


C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphoramidite] (ACI) Related Video: