![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) Featured Image](https://cdn.globalso.com/nvchem/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)
Cas Subcriptio Number
110782-31-5
H335, H331, H319, H315, H311, H301 + H311 + H331, H301
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 887,96 | - |
| Pka (praedicta) | 7.87 ± 0.43 | Most Acidic Temp: XXV ° C |
Canonica ridet
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 (c) c = C5) (C6 = c (c) C = C6) C7 cc = c = 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 VI) 34-15-10-8-11-16-34) 29-60-48 (35-17-12-9-13-18-35,36-19-23-38 (57-5) 24-2066) 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-, LXIV? / M1 / S1
Key Inchi
Azcgotuyepxhmj, psvyzmasa, n
II aliis nominibus hanc substantiam
Adenosine,N-benzoyl, V '-O- [bis (IV-metoxyphen) Phenylmethyl] -2 '-O-methyl-, III '- [II-cyanoethyl bis (I-methylethyl) Phosphoramidite] (9CI); V '-O- (4,4 '-dimethoxyytrityl) -n6, Benzoyl-II' -O-methyladenosine III, - (II-cyanoethylN,N-Diisopropylphosphoramidite)
Spectra praesto
XIII c NMR
Nmr hetero
Missa
Proprietatibus praesto
Biological
Proiectus
Lipinski
Structuram related
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | (IV) L | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.08 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 | 2.10 x CV | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | (LX) DCCC | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Conditio | Fons |
| Koc | MDCCCXXX | PH I; Temp: XXV ° C | (I) ACD |
| Koc | (XLVIII) DCC | PH II; Temp: XXV ° C | (I) ACD |
| Koc | 4.91 X CV | PH III; Temp: XXV ° C | (I) ACD |
| Koc | 1.52 x CVI | PH IV; Temp: XXV ° C | (I) ACD |
| Koc | 1.90 X CVI | PH V; Temp: XXV ° C | (I) ACD |
| Koc | 1.91 x CVI | Ph VI; Temp: XXV ° C | (I) ACD |
| Koc | 1.57 x CVI | PH VII; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Koc | 5.78 X CV | PH VIII; Temp: XXV ° C | (I) ACD |
| Koc | (XCV) | PH IX; Temp: XXV ° C | (I) ACD |
| Koc | (XXVII) D | PH X; Temp: XXV ° C | (I) ACD |
| logd | 6.01 | PH I; Temp: XXV ° C | (I) ACD |
| logd | 7.43 | PH II; Temp: XXV ° C | (I) ACD |
| logd | 8,44 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 8,93 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 9.02 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 9.02 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 8,94 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 8.51 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | 7.72 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | 7.18 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 9.038 ± 0.723 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | 10-5 X 10-5 g / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.014 g / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 x 10-4 g / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 x 10-5 g / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 2.8 x 10-4 g / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | 9.8 x 10-4 g / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | Unbuffered aqua PH 6.99; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | 1.6 x 10-8 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 6.0 X 10-7 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 6.0 X 10-8 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.9 x 10-8 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.5 x 10-8 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | 1.5 x 10-8 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.9 x 10-8 Mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 5.1 X 10-8 Mol / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 10-7 Mol X 3.1 / l | PH IX; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-6 Mol X / l | PH X; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.9 x 10-8 Mol / l | Unbuffered aqua PH 6.99; Temp: XXV ° C | (I) ACD |
| Pondus | 887,96 | ||
| 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 | 19 | (I) ACD | |
| H acceptors | 15 | (I) ACD | |
| H donos | 1 | (I) ACD | |
| H donator / Acceptor Sum | 16 | (I) ACD | |
| logp | 9.038 ± 0.723 | Temp: XXV ° C | (I) ACD |
| Pondus | 887,96 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Source |
| Polar superficies regio | CLXXVIII A2 | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra praesto
I h NMR
XIII c NMR
| Codex | Aleam dicitur | Fons |
| H335 | Sit causa respiratorii irritatio | Peritus curated |
| Codex | Aleam dicitur | Fons |
| H331 | Toxicus si haustus | Peritus curated |
| H319 | Causa gravis oculus irritatio | Peritus curated |
| H315 | Causas cutis irritatio | Peritus curated |
| H311 | Toxicus in contactum cum cutis | Peritus curated |
| H301 + H311 + H311 | Toxicus, si absorbuit, in contactu cum cutis aut haustus | Peritus curated |
| H301 | Toxicus, si absorptus | Peritus curated |
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