C17H17N5O5 Adenosine, N-benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 371.35 Nws | - |
| Melting Point (Kev sim) | 152 ° C | - |
| Ceev (Predicted) | 1.70 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3O)C=4C=CC=CC4
Isomeric SMILES O[C@H]1[C@H](N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)O[C@H]( CO) [C@H]1O
InChI
InChI = 1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21- 16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17, 23-25H,6H2,(H,18,19,21,26 )/t10-,12-,13-,17-/m1/s1
InChI Key
NZDWTKFDAAUOODA-CNEMSGBDSA-N
3 Lwm Lub Npe rau Cov Khoom no
Benzamide, N-(9-β-D-ribofuranosyl-9H-purin-6-yl)- (8CI);N-Benzoyladenosine (ACI);N6-Benzoyladenosine
| Cov khoom muaj |
| Kub |
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Melting Point | 152 ° C | (1) IB | |
(1) Gopalakrishnan, Vidhya;Kev Ua Haujlwm - Indian Academy of Sciences, Chemical Sciences, (1989), 101(5), 401-13, CAplus
Spectra muaj
1 H NMR
13 C NMR
Hetero NMR
IR
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.0 | pH 1;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.83 ib | pH 2;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.56 ib | pH 3;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.67 ib | pH 4;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.68 ib | pH 5;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.65 ib | pH 6;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.37 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.16 | pH 8;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10;Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 12.6 | pH 1;Kub: 25 ° C | (1) ACD |
| Koc | 48.2 ib | pH 2;Kub: 25 ° C | (1) ACD |
| Koc | 67.3 ib | pH 3;Kub: 25 ° C | (1) ACD |
| Koc | 70.1 ib | pH 4;Kub: 25 ° C | (1) ACD |
| Koc | 70.3 ib | pH 5;Kub: 25 ° C | (1) ACD |
| Koc | 69.5 ib | pH 6;Kub: 25 ° C | (1) ACD |
| Koc | 62.2 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Koc | 30.5 ib | pH 8;Kub: 25 ° C | (1) ACD |
| Koc | 5.54 ib | pH 9;Kub: 25 ° C | (1) ACD |
| Koc | 1.22 | pH 10;Kub: 25 ° C | (1) ACD |
| logD | 0.12 | pH 1;Kub: 25 ° C | (1) ACD |
| logD | 0.70 ib | pH 2;Kub: 25 ° C | (1) ACD |
| logD | 0.85 ib | pH 3;Kub: 25 ° C | (1) ACD |
| logD | 0.86 ib | pH 4;Kub: 25 ° C | (1) ACD |
| logD | 0.87 ib | pH 5;Kub: 25 ° C | (1) ACD |
| logD | 0.86 ib | pH 6;Kub: 25 ° C | (1) ACD |
| logD | 0.81 ib | pH 7;Kub: 25 ° C | (1) ACD |
| logD | 0.50 ib | pH 8;Kub: 25 ° C | (1) ACD |
| logD | -0.24 | pH 9;Kub: 25 ° C | (1) ACD |
| logD | -0.89 Nws | pH 10;Kub: 25 ° C | (1) ACD |
| logP | 0.868 ± 0.577 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.037 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.22 g / L | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.056 g / L | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.041 g / L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.041 g / L | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.037 g / L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.041 g / L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.045 g / L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0,089 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.48 g / L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.2 g / L | pH 10;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Loj Solubility | 0.041 g / L | Unbuffered Dej pH 5.93;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.0 x 10-4 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.8 x 10-4 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-4 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.0 x 10-4 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.2 x 10-4 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.4 x 10-4 mol / L | pH 8;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-3 mol / L | pH 9;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.0 x 10-3 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol / L | Unbuffered Dej pH 5.93;Kub: 25 ° C | (1) ACD |
| Molecular Luj | 371.35 Nws | ||
| pKa | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 1.39 ± 0.10 | 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)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.70 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 217.3 ± 7.0 cm3/mol | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 6 | (1) ACD | |
| H Txais | 10 | (1) ACD | |
| H Pub | 4 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 0.868 ± 0.577 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 371.35 Nws |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 143 A 2 | (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 | Nqe lus piav txog kev puas tsuaj | Qhov chaw |
| H333 | Tej zaum yuav muaj teeb meem yog tias nqus tau | Kws muaj txuj Curated |
| H303 | Tej zaum yuav muaj teeb meem yog tias nqos tau | Kws muaj txuj Curated |
| H302 | Ua phem yog nqos | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm 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 |
Regulatory List: REACH, TCSI
Cov Ntaub Ntawv Qhia Txog Kev Lag Luam: Public
| Regulatory Synonyms | ||
| Adenosine, N-benzoyl- | REACH, TSI | - |
| N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}benzamide | REACH | - |
| N6-Benzoyladenosine | REACH | - |
Paub meej los ntawm Lub Tebchaws / Thoob Ntiaj Teb & Lwm Cov Npe Lub Tebchaws / Cheeb Tsam Cov Ntaub Ntawv Muaj
Cov ntsiab lus ntawm European Union
Inventory Status on REACH List of Registered Substances
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Daim Ntawv Teev Npe Kev Cai EC No.: 610-251-3
Taiwan Summary
TCSI Taiwan Government Ga
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