![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 duab](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 Registry Number
136834-22-5
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 875.92 ib | - |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCOP(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 (OC)C=C5)(C6=CC) =C(OC)C=C6)C7=CC=CC=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, 14-25,29-32,39-40,4 2,46H,13,27-28H2,1-6H3,(H,50,51,53,56) /t39-,40-,42-,46- , 63 m1/s1
InChI Key
VCMVPDSLHFCBB-MSIRFHFKSA-N
1 Lwm Lub Npe rau Cov Khoom no
Adenosine,Nbenzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphor amidite] (9CI)
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 6590 ua | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.76 x 105 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3.43 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 9 9100 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Cov Khoom Muag Khoom Muag Khoom Muag |
| Koc 2590 pH 1; Kub: 25 ° C (1) ACD |
| Koc 69100 pH 2; Kub: 25 ° C (1) ACD |
| Koc 6.96 x 105 pH 3; Kub: 25 ° C (1) ACD |
| Koc 2.16 x 106 pH 4; Kub: 25 ° C (1) ACD |
| Koc 2.70 x 106 pH 5; Kub: 25 ° C (1) ACD |
| Koc 2.71 x 106 pH 6; Kub: 25 ° C (1) ACD |
| Koc 2.23 x 106 pH 7; Kub: 25 ° C (1) ACD |
| Koc 8.20 x 105 pH 8; Kub: 25 ° C (1) ACD |
| Koc 1.35 x 105 pH 9; Kub: 25 ° C (1) ACD |
| Koc 39000 pH 10; Kub: 25 ° C (1) ACD |
| logD 6.29 pH 1; Kub: 25 ° C (1) ACD |
| logD 7.71 pH 2; Kub: 25 ° C (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 8.71 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 9.20 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 9.30 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 9.30 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 9.22 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 8.79 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 8.00 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 7.46 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 9.317 ± 0.714 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 3.4 x 10-6 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-3 g/L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-4 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-5 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.3 x 10-6 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.4 x 10-6 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.4 x 10-6 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.1 x 10-6 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-5 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.9 x 10-5 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.5 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.1 x 10-6 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 3.9 x 10-9 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.1 x 10-6 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-8 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-9 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-9 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.7 x 10-9 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-8 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.9 x 10-8 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 4.7 x 10-9 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 875.92 ib | ||
| pKa | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.45 ± 0.70 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 18 | (1) ACD | |
| H Txais | 14 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 15 | (1) ACD | |
| logP | 9.317 ± 0.714 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 875.92 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 169 A 2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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