![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI) Gipili nga Hulagway](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
Numero sa Rehistro sa CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Pangunang Pisikal nga mga Kinaiya | Bili | kahimtang |
| Molekular nga Timbang | 887.96 | - |
| pKa (Gitagna) | 7.87±0.43 | Labing Acid nga Temp: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)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](OC)[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/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7) 54-31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35) -17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8 -13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43- ,47-,64?/m1/s1
Yawe sa InChI
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Ubang Ngalan alang niini nga Substansya
Adenosine,N-benzoyl-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidi] (9CI);5′-O-(4,4′ -dimethoxytrityl)-N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethylN,N- diisopropylphosphoramidite)
Magamit ang spectra
13 C NMR
Hetero NMR
Misa
Mga kabtangan nga magamit
Biyolohikal
Kemikal
Lipinski
May Kalabutan sa Istruktura
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 4050 | pH 1;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.08 x 105 | pH 2;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.10 x 105 | pH 9;Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 60800 | pH 10;Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 1830 | pH 1;Temperatura: 25 °C | (1) ACD |
| Si Koc | 48700 | pH 2;Temperatura: 25 °C | (1) ACD |
| Si Koc | 4.91 x 105 | pH 3;Temperatura: 25 °C | (1) ACD |
| Si Koc | 1.52 x 106 | pH 4;Temperatura: 25 °C | (1) ACD |
| Si Koc | 1.90 x 106 | pH 5;Temperatura: 25 °C | (1) ACD |
| Si Koc | 1.91 x 106 | pH 6;Temperatura: 25 °C | (1) ACD |
| Si Koc | 1.57 x 106 | pH 7;Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 5.78 x 105 | pH 8;Temperatura: 25 °C | (1) ACD |
| Si Koc | 95000 | pH 9;Temperatura: 25 °C | (1) ACD |
| Si Koc | 27500 | pH 10;Temperatura: 25 °C | (1) ACD |
| logD | 6.01 | pH 1;Temperatura: 25 °C | (1) ACD |
| logD | 7.43 | pH 2;Temperatura: 25 °C | (1) ACD |
| logD | 8.44 | pH 3;Temperatura: 25 °C | (1) ACD |
| logD | 8.93 | pH 4;Temperatura: 25 °C | (1) ACD |
| logD | 9.02 | pH 5;Temperatura: 25 °C | (1) ACD |
| logD | 9.02 | pH 6;Temperatura: 25 °C | (1) ACD |
| logD | 8.94 | pH 7;Temperatura: 25 °C | (1) ACD |
| logD | 8.51 | pH 8;Temperatura: 25 °C | (1) ACD |
| logD | 7.72 | pH 9;Temperatura: 25 °C | (1) ACD |
| logD | 7.18 | pH 10;Temperatura: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Temperatura: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.4 x 10-5 g/L | Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.014 g/L | pH 1;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-4 g/L | pH 2;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.3 x 10-5 g/L | pH 3;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-5 g/L | pH 4;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-5 g/L | pH 5;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-5 g/L | pH 6;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-5 g/L | pH 7;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 4.5 x 10-5 g/L | pH 8;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 2.8 x 10-4 g/L | pH 9;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 9.8 x 10-4 g/L | pH 10;Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-5 g/L | Walay Buffered nga Tubig pH 6.99;Temperatura: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.6 x 10-8 mol/L | Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.6 x 10-5 mol/L | pH 1;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 6.0 x 10-7 mol/L | pH 2;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 6.0 x 10-8 mol/L | pH 3;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.9 x 10-8 mol/L | pH 4;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.5 x 10-8 mol/L | pH 5;Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Pagkamatunaw sa Molar | 1.5 x 10-8 mol/L | pH 6;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.9 x 10-8 mol/L | pH 7;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 5.1 x 10-8 mol/L | pH 8;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 3.1 x 10-7 mol/L | pH 9;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 10;Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.9 x 10-8 mol/L | Walay Buffered nga Tubig pH 6.99;Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 887.96 | ||
| pKa | 7.87±0.43 | Labing Acid nga Temp: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Labing Sukaranan nga Temp: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Bili | kahimtang | Tinubdan |
| Libre nga Rotatable Bonds | 19 | (1) ACD | |
| H Mga tigdawat | 15 | (1) ACD | |
| H Mga Donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 9.038±0.723 | Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 887.96 |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Bili | Tinubdan sa Kondisyon |
| Polar Surface Area | 178 A2 | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Magamit ang spectra
1 H NMR
13 C NMR
| Code | Pahayag sa Hazard | Tinubdan |
| H335 | Mahimong hinungdan sa respiratory irritation | Expert Curated |
| Code | Pahayag sa Hazard | Tinubdan |
| H331 | Toxic kung mahawa | Expert Curated |
| H319 | Nagpahinabog grabeng iritasyon sa mata | Expert Curated |
| H315 | Nagpahinabog iritasyon sa panit | Expert Curated |
| H311 | Toxic sa kontak sa panit | Expert Curated |
| H301+H311+H331 | Makahilo kon matulon, makontak sa panit o sa inhaled | Expert Curated |
| H301 | Toxic kon matulon | Expert Curated |
![C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphor amidite] (ACI)](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine-300x300.png)
![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidi] (ACI)](https://www.csnvchem.com/uploads/C50H60N5O10P-Cytidine-300x300.png)
![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)](https://www.csnvchem.com/uploads/C47H60N7O10P-Guanosine-300x300.png)
![C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramide] ( ACI)](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine-300x300.png)
![C45H56N7O9P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidi] (ACI)](https://www.csnvchem.com/uploads/C45H56N7O9P-300x300.png)
![C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI )](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine-300x300.png)