![C21H21N3O6 Thymidine, α - [(I-Naphthalenylenylenyl) amino] - α -Oxo- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C21H21N3O6 Thymidine, α - [(I-Naphthalenylenylenyl) amino] - α -Oxo- (ACI)
Cas Subcriptio Number
1262015-90-6
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 411,41 | - |
| Density (praedicta) | 1.460 ± 0.06 G / CM3 | Temp: XX ° C; Press: DCCLX Torr |
| Pka (praedicta) | 8,23 ± 0.10 | Most Acidic Temp: XXV ° C |
Canonica ridet
O = c1nc (o =) N (c1c = (= o) cc = cc = cc = cc = cc32 = cc32 =) C4oc (CO) C (o) C4) C4.
Isomeric smiles
O = C1N (C C = (C (NCC = 2C3 = c (c = CC2) C = c3) = o) C (= o] [c @@] (o) C4.
INCHI
Inchi = 1s / C21H21N3O6 / C25-11-17-16 (XXVI) 8-18 (30-17) 24-10-15 (XX (XXVIII) 23-21 (XXIV) XXIX) XIX (XXVII) 22-9-13-6-3-5-12-4-10-7-14 (XII) XIII / H1- 7,10,16-18,25-26H, 8-9,11H2 (H, 22,27) (h, 23,28,29) / T16-, XVII +, XVIII + / M0 / S1
Key Inchi
Uudhoszawihgtb, rCCfbdprsa, n
III alia nomina huius substantiae
α - [(I-naphthalenylenylenyl) amino] - α -oxothymidine (aci); (Napdu); LXXXVII: PN: Wo2020081510 Seqid: LXXXVII petita sequence
Proprietatibus praesto
Biological
Proiectus
Densitas
Lipinski
Structuram related
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | 3.23 | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 3.23 | PH II; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 3.23 | PH III; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 3.23 | PH IV; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 3.23 | PH V; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 3,19 | Ph VI; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.85 | PH VII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.40 | PH VIII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.0 | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.0 | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Property valorem condicionem fontem |
| Koc 80.5 PH I; Temp: XXV ° C (I) ACD |
| Koc 80.5 pH II; Temp: XXV ° C (I) ACD |
| Koc 80.5 pH III; Temp: XXV ° C (I) ACD |
| Koc 80.5 PH IV; Temp: XXV ° C (I) ACD |
| Koc 80.4 pH V; Temp: XXV ° C (I) ACD |
| Koc 79.5 PH VI; Temp: XXV ° C (I) ACD |
| Koc 71,1 ph VII; Temp: XXV ° C (I) ACD |
| Koc 34.9 PH VIII; Temp: XXV ° C (I) ACD |
| Koc 6.35 PH IX; Temp: XXV ° C (I) ACD |
| Koc 1.39 pH X; Temp: XXV ° C (I) ACD |
| Logd 0,97 PH I; Temp: XXV ° C (I) ACD |
| Logd 0,97 pH II; Temp: XXV ° C (I) ACD |
| Res | Valor | Conditio | Fons |
| logd | 0,97 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 0,97 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 0,97 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 0,97 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 0,92 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 0,61 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | -0.13 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | -0.79 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 0.973 ± 0.586 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | 5.3 X 10-3 g / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.8 x 10-3 g / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.012 G / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.066 G / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0,30 g / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.3 X 10-3 g / l | Unbuffered aqua 6,37; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | X 10-5 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-5 Mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.9 x 10-5 Mol / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.6 x 10-4 MOL / l | PH IX; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 10,4 X 10-4 Mol / l | PH X; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | X 10-5 Mol / l | Unbuffered aqua 6,37; Temp: XXV ° C | (I) ACD |
| Pondus | 411,41 | ||
| PKA | 8,23 ± 0.10 | Most Acidic Temp: XXV ° C | (I) ACD |
| PKA | -1.90 ± 0.20 | Maxime basic temp: XXV ° | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Conditio | Fons |
| Densitas | 1.460 ± 0.06 G / CM3 | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
| Molaris volumine | 281,6 ± 3.0 CM3 / mol | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Conditio | Fons |
| Sponte Rotatable vincula | 7 | (I) ACD | |
| H acceptors | 9 | (I) ACD | |
| H donos | 4 | (I) ACD | |
| H donator / Acceptor Sum | 13 | (I) ACD | |
| logp | 0.973 ± 0.586 | Temp: XXV ° C | (I) ACD |
| Pondus | 411,41 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
| Res | Valor | Source |
| Polar superficies regio | CXXVIII A2 | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra praesto
I h NMR
XIII c NMR
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