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C33H35N3O8 Cytidine, N-acetyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 601.65 ib | - |
| Density (Tswv Ntuj) | 1.28 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 10.19 ± 0.20 | Feem ntau acidic kub: 25 ° 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(37)34-28-18-19-36(32(39)35-28)31-30( 42-4) 29(38)27(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
InChI Key
FINUHOJILDNELQ-PMFUCWTESA-N
1 Lwm Lub Npe rau Cov Khoom no
N-Acetyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methylcytidine (ACI)
| 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 | 8.87 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 27.8 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 171 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 515 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 650 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 668 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 668 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 657 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 560 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 229 | 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 | 48.6 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 152 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 935 ua | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 28 20 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | ib 3560 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | ib 3660 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | ib 3660 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 3600 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 3 070 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 1250 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 2.14 | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 2.64 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 3.43 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 3.91 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 4.01 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 4.02 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 4.02 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 4.01 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 3.94 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 3.55 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 4.021 ± 0.768 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.3 x 10-3 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.10 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.032 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.2 x 10-3 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-3 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.4 x 10-3 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-3 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-3 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-3 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.6 x 10-3 g/L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.9 x 10-3 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-3 g / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 2.2 x 10-6 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.3 x 10-5 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.6 x 10-6 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-6 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-6 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.2 x 10-6 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.2 x 10-6 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.2 x 10-6 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.6 x 10-6 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.4 x 10-6 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 2.2 x 10-6 mol / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 601.65 ib | ||
| pKa | 10.19 ± 0.20 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.57 ± 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)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.28 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 466.5 ± 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 | 11 | (1) ACD | |
| H Txais | 11 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 13 | (1) ACD | |
| logP | 4.021 ± 0.768 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 601.65 ib |
(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 | 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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