![C21H21N3O6 Thymidine, α - [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C21H21N3O6 Thymidine, α - [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)
CAS Registry Number
1262015-90-6
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 411.41 ib | - |
| Ceev (Predicted) | 1.460 ± 0.06 g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 8.23 ± 0.10 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
Isomeric SMILES
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO ) [C@@H](O)C4
InChI
InChI = 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
InChI Key
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Lwm Lub Npe rau Cov Khoom no
α-[(1-Naphthalenylmethyl)amino]- α-oxothymidine (ACI);(Npaj);87: PN: WO2020081510 SEQID: 87 tau txais sequence
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 3.23 | pH 1;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 2;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 3;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 4;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3.23 | pH 5;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3.19 ib | pH 6;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.85 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.40 Nws | 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)
| Cov Khoom Muag Khoom Muag Khoom Muag |
| Koc 80.5 pH 1;Kub: 25 ° C (1) ACD |
| Koc 80.5 pH 2;Kub: 25 ° C (1) ACD |
| Koc 80.5 pH 3;Kub: 25 ° C (1) ACD |
| Koc 80.5 pH 4;Kub: 25 ° C (1) ACD |
| Koc 80.4 pH 5;Kub: 25 ° C (1) ACD |
| Koc 79.5 pH 6;Kub: 25 ° C (1) ACD |
| Koc 71.1 pH 7;Kub: 25 ° C (1) ACD |
| Koc 34.9 pH 8;Kub: 25 ° C (1) ACD |
| Koc 6.35 pH 9;Kub: 25 ° C (1) ACD |
| Koc 1.39 pH 10;Kub: 25 ° C (1) ACD |
| logD 0.97 pH 1;Kub: 25 ° C (1) ACD |
| logD 0.97 pH 2;Kub: 25 ° C (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 0.97 ib | pH 3;Kub: 25 ° C | (1) ACD |
| logD | 0.97 ib | pH 4;Kub: 25 ° C | (1) ACD |
| logD | 0.97 ib | pH 5;Kub: 25 ° C | (1) ACD |
| logD | 0.97 ib | pH 6;Kub: 25 ° C | (1) ACD |
| logD | 0.92 ib | pH 7;Kub: 25 ° C | (1) ACD |
| logD | 0.61 ib | pH 8;Kub: 25 ° C | (1) ACD |
| logD | -0.13 | pH 9;Kub: 25 ° C | (1) ACD |
| logD | -0.79 | pH 10;Kub: 25 ° C | (1) ACD |
| logP | 0.973 ± 0.586 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 5.3 x 10-3 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-3 g / L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.012 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.066 g / L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.30 g / L | pH 10;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-3 g / L | Unbuffered Dej pH 6.37;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.3 x 10-5 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-5 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-5 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-5 mol / L | pH 8;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-4 mol / L | pH 9;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.4 x 10-4 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.3 x 10-5 mol / L | Unbuffered Dej pH 6.37;Kub: 25 ° C | (1) ACD |
| Molecular Luj | 411.41 ib | ||
| pKa | 8.23 ± 0.10 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -1.90 ± 0.20 | 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 |
| Qhov ntom | 1.460 ± 0.06 g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 281.6 ± 3.0 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)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 7 | (1) ACD | |
| H Txais | 9 | (1) ACD | |
| H Pub | 4 | (1) ACD | |
| H Pub/Acceptor Sum | 13 | (1) ACD | |
| logP | 0.973 ± 0.586 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 411.41 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 | 128 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
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