![C48H54N7O8P Adenosinum, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramiditum] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosinum, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramiditum] (ACI) Imago Praecipua](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosinum, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramiditum] (ACI)
Numerus Registri CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 887.96 | - |
| pKa (Praedictum) | 7.87±0.43 | Temperatura Acida Maxima: 25°C |
Subrisus Canonici
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
Subrisus Isomerici
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
Clavis InChI
AZCGOTUYEPXHMJ-PSVHYZMASA-N
Duo Alia Nomina Huius Substantiae
AdenosinumN-benzoyl-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3'-[2-cyanoethyl bis(1-methylethyl)phosphoramiditum] (9CI); 5'-O-(4,4′-dimethoxytrityl)-N₆-benzoyl-2′-OMethyladenosinum 3'-(2-cyanoethylumN,Ndiisopropylphosphoramiditum)
Spectra praesto sunt
13C NMR
Hetero NMR
Missa
Proprietates praesto
Biologicus
Chemica
Lipinski
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 4050 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.08 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.10 × 105 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 60800 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Conditio | Fons |
| Koc | MDCCCXXX | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 48700 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 4.91 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 1.52 × 106 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 1.90 × 106 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 1.91 × 106 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 1.57 × 106 | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 5.78 × 105 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 95000 | pH 9; Temperatura: 25°C | (1) ACD |
| 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 |
| Solubilitas Intrinseca Massae | 1.4 × 10⁻⁵ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.014 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻⁴ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.3 × 10⁻⁵ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.7 × 10⁻⁵ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁵ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁵ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.7 × 10⁻⁵ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.5 × 10⁻⁵ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.8 × 10⁻⁴ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.8 × 10⁻⁴ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.7 × 10⁻⁵ g/L | Aqua non tamponata pH 6.99; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.6 × 10⁻⁸ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁵ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.0 × 10⁻⁷ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.0 × 10⁻⁸ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.9 × 10⁻⁸ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.5 × 10⁻⁸ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 1.5 × 10⁻⁸ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.9 × 10⁻⁸ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 5.1 × 10⁻⁸ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.1 × 10⁻⁷ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.1 × 10⁻⁶ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.9 × 10⁻⁸ mol/L | Aqua non tamponata pH 6.99; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 887.96 | ||
| pKa | 7.87±0.43 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 3.45±0.70 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 19 | (1) ACD | |
| Acceptores H | 15 | (1) ACD | |
| Donatores H | 1 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 16 | (1) ACD | |
| logP | 9.038±0.723 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 887.96 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Possessio | Valor | Fons Conditionis |
| Area Superficialis Polaris | 178 A2 | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
| Codex | Declaratio Periculi | Fons |
| H335 | Irritationem respirationis potest causare | Periti Curati |
| Codex | Declaratio Periculi | Fons |
| H331 | Toxicum si inhalatur | Periti Curati |
| H319 | Gravem irritationem oculorum efficit | Periti Curati |
| H315 | Irritationem cutis efficit | Periti Curati |
| H311 | Toxicum in contactu cum cute | Periti Curati |
| H301+H311+H331 | Toxicum si deglutitur, si cum cute contactum facit, vel si inhalatur. | Periti Curati |
| H301 | Toxicum si deglutitur | Periti Curati |
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