C33H35N3O8 cytidine, N-acetyl-5'-o- [bis (4-methoxyphenyl) phenylmethyl] -2'-o- methyl- (9ci, ACI)
Sifa muhimu za mwili | Thamani | Hali |
Uzito wa Masi | 601.65 | - |
Uzani (uliotabiriwa) | 1.28 ± 0.1 g/cm3 | Temp: 20 ° C; Bonyeza: 760 Torr |
PKA (alitabiri) | 10.19 ± 0.20 | Templeti nyingi za asidi: 25 ° C. |
Tabasamu za Canonical 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)
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 (22-8-6-9-22,22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22-22 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
Ufunguo wa Inchi
Finuhojildnelq-pmfucwtesa-n
1 Jina lingine kwa dutu hii
N-acetyl-5'-o- [bis (4-methoxyphenyl) phenylmethyl] -2'-o-methylcytidine (ACI)
Mali inapatikana |
Kibaolojia |
Kemikali |
Wiani |
Lipinski |
Muundo unaohusiana |
Kibaolojia
Mali | Thamani | Hali | Chanzo |
Sababu ya bioconcentration | 8.87 | pH 1; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 27.8 | pH 2; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 171 | pH 3; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 515 | pH 4; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 650 | pH 5; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 668 | pH 6; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 668 | pH 7; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 657 | pH 8; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 560 | pH 9; Temp: 25 ° c | (1) ACD |
Sababu ya bioconcentration | 229 | pH 10; Temp: 25 ° c | (1) ACD |
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Kemikali
Mali | Thamani | Hali | Chanzo |
KOC | 48.6 | pH 1; Temp: 25 ° c | (1) ACD |
KOC | 152 | pH 2; Temp: 25 ° c | (1) ACD |
KOC | 935 | pH 3; Temp: 25 ° c | (1) ACD |
KOC | 2820 | pH 4; Temp: 25 ° c | (1) ACD |
KOC | 3560 | pH 5; Temp: 25 ° c | (1) ACD |
KOC | 3660 | pH 6; Temp: 25 ° c | (1) ACD |
KOC | 3660 | pH 7; Temp: 25 ° c | (1) ACD |
KOC | 3600 | pH 8; Temp: 25 ° c | (1) ACD |
KOC | 3070 | pH 9; Temp: 25 ° c | (1) ACD |
KOC | 1250 | pH 10; Temp: 25 ° c | (1) ACD |
logi | 2.14 | pH 1; Temp: 25 ° c | (1) ACD |
logi | 2.64 | pH 2; Temp: 25 ° c | (1) ACD |
Mali | Thamani | Hali | Chanzo |
logi | 3.43 | pH 3; Temp: 25 ° c | (1) ACD |
logi | 3.91 | pH 4; Temp: 25 ° c | (1) ACD |
logi | 4.01 | pH 5; Temp: 25 ° c | (1) ACD |
logi | 4.02 | pH 6; Temp: 25 ° c | (1) ACD |
logi | 4.02 | pH 7; Temp: 25 ° c | (1) ACD |
logi | 4.01 | pH 8; Temp: 25 ° c | (1) ACD |
logi | 3.94 | pH 9; Temp: 25 ° c | (1) ACD |
logi | 3.55 | pH 10; Temp: 25 ° c | (1) ACD |
Logp | 4.021 ± 0.768 | Temp: 25 ° c | (1) ACD |
Umumunyifu wa ndani | 1.3 x 10-3 g/l | Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 0.10 g/l | pH 1; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 0.032 g/l | pH 2; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 5.2 x 10-3 g/l | pH 3; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.7 x 10-3 g/l | pH 4; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.4 x 10-3 g/l | pH 5; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.3 x 10-3 g/l | pH 6; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.3 x 10-3 g/l | pH 7; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.3 x 10-3 g/l | pH 8; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.6 x 10-3 g/l | pH 9; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 3.9 x 10-3 g/l | pH 10; Temp: 25 ° c | (1) ACD |
Umumunyifu wa wingi | 1.3 x 10-3 g/l | Maji yasiyokuwa na maji pH 6.99; Temp: 25 ° c | (1) ACD |
Umumunyifu wa ndani wa molar | 2.2 x 10-6 mol/l | Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 1.7 x 10-4 mol/l | pH 1; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 5.3 x 10-5 mol/l | pH 2; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 8.6 x 10-6 mol/l | pH 3; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 2.9 x 10-6 mol/l | pH 4; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 2.3 x 10-6 mol/l | pH 5; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 2.2 x 10-6 mol/l | pH 6; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 2.2 x 10-6 mol/l | pH 7; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 2.2 x 10-6 mol/l | pH 8; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 2.6 x 10-6 mol/l | pH 9; Temp: 25 ° c | (1) ACD |
Umumunyifu wa molar | 6.4 x 10-6 mol/l | pH 10; Temp: 25 ° c | (1) ACD |
Mali | Thamani | Hali | Chanzo |
Umumunyifu wa molar | 2.2 x 10-6 mol/l | Maji yasiyokuwa na maji pH 6.99; Temp: 25 ° c | (1) ACD |
Uzito wa Masi | 601.65 | ||
PKA | 10.19 ± 0.20 | Templeti nyingi za asidi: 25 ° C. | (1) ACD |
PKA | 3.57 ± 0.20 | Muda wa msingi zaidi: 25 ° C. | (1) ACD |
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Wiani
Mali | Thamani | Hali | Chanzo |
Wiani | 1.28 ± 0.1 g/cm3 | Temp: 20 ° C; Bonyeza: 760 Torr | (1) ACD |
Kiasi cha molar | 466.5 ± 7.0 cm3/mol | Temp: 20 ° C; Bonyeza: 760 Torr | (1) ACD |
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Lipinski
Mali | Thamani | Hali | Chanzo |
Vifungo vya mzunguko wa bure | 11 | (1) ACD | |
Wapokeaji | 11 | (1) ACD | |
H wafadhili | 2 | (1) ACD | |
H wafadhili/jumla ya jumla | 13 | (1) ACD | |
Logp | 4.021 ± 0.768 | Temp: 25 ° c | (1) ACD |
Uzito wa Masi | 601.65 |
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Muundo unaohusiana
Mali | Thamani | Hali | Chanzo |
Eneo la uso wa polar | 128 A2 | (1) ACD |
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Spectra inapatikana
1H NMR
13C NMR