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C33H35N3O8 Cytidine, N-Acyll, 5'-O- [bis (IV-methoxyphen) Phenylmethyl] -2' -2 O- methyl- (9CI, ACI)
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 601,65 | - |
| Density (praedicta) | 1.28 ± 0.1 G / CM3 | Temp: XX ° C; Press: DCCLX Torr |
| Pka (praedicta) | 10.19 ± 0.20 | Most Acidic Temp: XXV ° C |
Canonical SMILES O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2OC)NC(=O)C
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
INCHI
Inchi = 1s / C33H35N3O8 / C1-21 (XXXVII) 34-28-18-196 (XXXII (XXXIX) 35-28) 31-30 (42-4) XXIX (XXXVIII) XXVII (44-31) 20-43-33 (22-8-6-5-7-9-22.23-10-14-25 (40-2) 15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37,39)/t27-,29-,30-,31-/m1/s1
Key Inchi
Pinuahojildnelq, pmfucwtesa, n
I aliud nomen huius substantiae
N-acetyl-5'-o- [bis (IV-metoxyphen) Phenylcethyl] -2'-o-methylcytidine (aci)
| Proprietatibus praesto |
| Biological |
| Proiectus |
| Densitas |
| Lipinski |
| Structuram related |
Biological
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | 8,87 | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 27,8 | PH II; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | CLXXI | PH III; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | DXV | PH IV; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | DCL | PH V; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | DCLXVIII | Ph VI; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | DCLXVIII | PH VII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | DCLVII | PH VIII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | DLX | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | CCXXIX | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Proiectus
| Res | Valor | Conditio | Fons |
| Koc | 48.6 | PH I; Temp: XXV ° C | (I) ACD |
| Koc | CLII | PH II; Temp: XXV ° C | (I) ACD |
| Koc | CMXXXV | PH III; Temp: XXV ° C | (I) ACD |
| Koc | MMDCCCXX | PH IV; Temp: XXV ° C | (I) ACD |
| Koc | MMMDLX | PH V; Temp: XXV ° C | (I) ACD |
| Koc | MMMDCLX | Ph VI; Temp: XXV ° C | (I) ACD |
| Koc | MMMDCLX | PH VII; Temp: XXV ° C | (I) ACD |
| Koc | MMMDC | PH VIII; Temp: XXV ° C | (I) ACD |
| Koc | MMMLXX | PH IX; Temp: XXV ° C | (I) ACD |
| Koc | MCCL | PH X; Temp: XXV ° C | (I) ACD |
| logd | 2,14 | PH I; Temp: XXV ° C | (I) ACD |
| logd | 2.64 | PH II; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| logd | 3.43 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 3,91 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 4.01 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 4.02 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 4.02 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 4.01 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | 3.94 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | 3.55 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 4.021 ± 0.768 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | 10-3 X 10-3 g / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.10 G / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.032 G / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.2 x 10-3 g / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | 1.7 X 10-3 g / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 10-3 g / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 X 10-3 g / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 X 10-3 g / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 X 10-3 g / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-3 g / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 X 10-3 g / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 X 10-3 g / l | Unbuffered aqua PH 6.99; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | 2.2 x 10-6 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | 1.7 X 10-4 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 5.3 x 10-5 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 8.6 x 10-6 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.9 x 10-6 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.3 x 10-6 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.2 x 10-6 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.2 x 10-6 Mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.2 x 10-6 Mol / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.6 x 10-6 Mol / l | PH IX; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 6,4 x 10-6 Mol / l | PH X; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | 2.2 x 10-6 Mol / l | Unbuffered aqua PH 6.99; Temp: XXV ° C | (I) ACD |
| Pondus | 601,65 | ||
| PKA | 10.19 ± 0.20 | Most Acidic Temp: XXV ° C | (I) ACD |
| PKA | 3.57 ± 0.20 | Maxime basic temp: XXV ° | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densitas
| Res | Valor | Conditio | Fons |
| Densitas | 1.28 ± 0.1 G / CM3 | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
| Molaris volumine | 466,5 ± 7.0 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)
Lipinski
| Res | Valor | Conditio | Fons |
| Sponte Rotatable vincula | 11 | (I) ACD | |
| H acceptors | 11 | (I) ACD | |
| H donos | 2 | (I) ACD | |
| H donator / Acceptor Sum | 13 | (I) ACD | |
| logp | 4.021 ± 0.768 | Temp: XXV ° C | (I) ACD |
| Pondus | 601,65 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Structuram related
| Res | Valor | Conditio | Fons |
| Polar superficies regio | CXXVIII A2 | (I) ACD | |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra praesto
1h NMR
13c NMR
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