![C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
Cas Subcriptio Number
136834-22-5
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 875,92 | - |
| Pka (praedicta) | 7.87 ± 0.43 | Most Acidic Temp: XXV ° C |
Canonica ridet
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C= NC=6C(= NC= NC65)NC(=O)C=7C=CC=CC7) 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](F)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC=C (O) C = C5), (C6 cc = c (c) c = C6) C7 = c = C7 C7
INCHI
InChI= 1S/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56 ) 33-14-9-7-10-15-33) 28-59-47 (34-16-11-8-12-17-34,35-18-22-37 (57-5) 23-19-35) 36-20-24-38 (58-6) 25-21-36 / H7-12,14-25-32,39-40,4 2,46H, 13,27-28H2,1-6H3, (II, 50,51,53,56) / T39-, 40-, 42-, 46-, LXIII? / M1 / S1
Key Inchi
VCCMVPDSLHFCBB, MSIRFHFKSA, N
I aliud nomen huius substantiae
Adenosine,N-benzoyl, V '-O- [bis (IV-metoxyphen) phenylmethyl] -2, -deoxy-II '-fluoro-, III' - [II-Cyanoethyl (I-Methylethyl) Phosphor Amidite] (9CI)
Proprietatibus praesto
Biological
Proiectus
Lipinski
Structuram related
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | (VI) DXC | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.76 x CV | PH II; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH III; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH IV; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH V; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | Ph VI; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH VII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.00 X CVI | PH VIII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 3.43 x CV | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | (XCIX) C | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Property valorem condicionem fontem |
| Koc MMDXC PH I; Temp: XXV ° C (I) ACD |
| Koc (LXIX) C PH II; Temp: XXV ° C (I) ACD |
| Koc 6.96 X CV PH III; Temp: XXV ° C (I) ACD |
| Koc 2.16 X CVI PH IV; Temp: XXV ° C (I) ACD |
| Koc 2.70 X CVI PH V; Temp: XXV ° C (I) ACD |
| Koc 2.71 X CVI PH VI; Temp: XXV ° C (I) ACD |
| Koc 2.23 X CVI PH VII; Temp: XXV ° C (I) ACD |
| Koc 8.20 X CV PH VIII; Temp: XXV ° C (I) ACD |
| Koc 1.35 X CV PH IX; Temp: XXV ° C (I) ACD |
| Koc (XXXIX) PH X; Temp: XXV ° C (I) ACD |
| Logd 6.29 PH I; Temp: XXV ° C (I) ACD |
| Langel 5.71 II; Temp: XXV ° C (I) ACD |
| Res | Valor | Conditio | Fons |
| logd | 8,71 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 9.20 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 9.30 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 9.30 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 9,22 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 8,79 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | 8,00 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | 7.46 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 9,317 ± 0.714 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | X 10-6 G / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-3 g / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-4 X 10-4 G / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-6 10-6 g / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-6 G / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-6 G / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.1 10-6 g / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-5 G / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 6.9 x 10-5 g / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | 2.5 x 10-4 g / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 4.1 10-6 g / l | Unbuffered aqua PH 7.00; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | 3,9 x 10-9 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.1 x 10-6 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.5 x 10-7 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.5 x 10-8 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.9 x 10-9 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 3,9 x 10-9 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 3,9 x 10-9 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.7 x 10-9 Mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 10-8 Mol X 10-3 / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 7.9 x 10-8 Mol / l | PH IX; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.8 x 10-7 Mol / l | PH X; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | 4.7 x 10-9 Mol / l | Unbuffered aqua PH 7.00; Temp: XXV ° C | (I) ACD |
| Pondus | 875,92 | ||
| PKA | 7.87 ± 0.43 | Most Acidic Temp: XXV ° C | (I) ACD |
| PKA | 3.45 ± 0.70 | Maxime basic temp: XXV ° | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Conditio | Fons |
| Sponte Rotatable vincula | 18 | (I) ACD | |
| H acceptors | 14 | (I) ACD | |
| H donos | 1 | (I) ACD | |
| H donator / Acceptor Sum | 15 | (I) ACD | |
| logp | 9,317 ± 0.714 | Temp: XXV ° C | (I) ACD |
| Pondus | 875,92 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Source |
| Polar superficies regio | CLXIX A2 | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
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