Home Products 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)
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)
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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
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 sequenceSpectra available 13 C NMR Hetero NMR Properties available Biological Chemical Lipinski Structure Related 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) 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) 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) 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)Spectra available 1 H NMR 13 C NMR 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
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