![C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramide (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) ) phosphoramide] (ACI) Cov duab tshwj xeeb](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine.png)
C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramide (ACI)
CAS Registry Number
251647-53-7
H302
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 932.01 ib | - |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32))=O)C=4C=CC=CC4)C1OCCOC)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](OCCOC)[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/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12- 9-13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45) (44)62-30-29-59-5)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-15-10-8-11 -16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-, 44-,45-,49-,67?/m1/s1
InChI Key
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Lwm lub npe rau cov khoom no
Adenosine,Nbenzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl bis (1-methylethyl))
phosphoramide] (9CI); 16: PN: US20030211606 PAGE: 19 thov ib ntus; 16: PN: US20030212017 PAGE: 20 thov ib ntus; 17: PN: US20040005569 PAGE: 22 thov ib ntus; 19: PN: US20040006030 PAGE: 23 thov ib ntus; 19 PIB: US20040014047
PAGE: 21 thov ib ntus; 19: PN: US20040014049 PAGE: 21 thov ib ntus; 20: PN: US20040005570 PAGE: 20 thov
ib ntus; 20: PN: US20040014048 PAGE: 21 thov ib ntus; 20: PN: US20040014050 PAGE: 20 thov ib ntus; 21: NP: U
S20040005565 PAGE: 17- 22 thov ib ntus; 21: PN: US20040014051 PAGE: 23 thov ib ntus; 22: PN: US20040014699 PAGE: 20 thov ib ntus; 23: PN: US20040006029 PAGE: 23 thov ib ntus; 23: PN: WO03106645 PAGE: 73 thov ib ntus; 94: P N: US20040005707 PAGE: 20 thov ib ntus
Spectra muaj
1 H NMR
13 C NMR
Hetero NMR
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 2680 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 71500 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 7.21 x 105 | 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 | 8.48 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.39 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 4 0300 | pH 10; Kub: 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 |
| Koc | 1360 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 3 6300 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 3.66 x 105 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 1.13 x 106 | pH 4; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 1.42 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 1.42 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 1.17 x 106 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 4.30 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 7 0800 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 20 500 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 5.77 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 7.20 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 8.20 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 8.69 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 8.79 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 8.79 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 8.71 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 8.27 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 7.49 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 6.95 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 8.803 ± 0.766 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 5.4 x 10-5 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.051 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.9 x 10-3 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.9 x 10-4 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.0 x 10-5 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.8 x 10-5 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.8 x 10-5 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-5 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.6 x 10-4 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-4 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-3 g/L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.7 x 10-5 g / L | Unbuffered Dej pH 6.97; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 5.8 x 10-8 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.5 x 10-5 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.0 x 10-6 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 2.0 x 10-7 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.4 x 10-8 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.1 x 10-8 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.1 x 10-8 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.2 x 10-8 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-7 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.0 x 10-6 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-6 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.1 x 10-8 mol / L | Unbuffered Dej pH 6.97; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 932.01 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 | 22 | (1) ACD | |
| H Txais | 16 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 17 | (1) ACD | |
| logP | 8.803 ± 0.766 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 932.01 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 | 187 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
| Code Hazard Statement Source | |
| H302 Ua phem yog tias nqos | European Chemical Agency (ECHA) Classification & Labelling Cov Khoom Muag - Cov ntawv ceeb toom kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
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