C30H29FN2O7 fual, 5′-o-[bis (4-methoxyphenyl) feinilmethyl] -2′-Deoxy-2′- fluoro- (9ci, ACI)
Príomh -airíonna fisiceacha | Luach | Coinníollacha a chur le |
Meáchan móilíneach | 548.56 | - |
Leáphointe (turgnamhach) | 118-120 ° C. | - |
Dlús (tuartha) | 1.38 ± 0.1 g/cm3 | TEMP: 20 ° C; Brúigh: 760 Torr |
PKA (tuartha) | 9.39 ± 0.10 | An luas is aigéid: 25 ° C. |
Smiles Canónach O = C1C = CN (C (= O) N1) C2OC (COC (C = 3C = CC = CC3) (C4 = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) C (O) C2F
Smiles isiméireacha C (OC [C@H] 1o [C@H] ([C@H] (F) [C @@ H] 1o) N2C (= O) NC (= O) C = C2) (C3 = CC = C (OC) C = C3) (C4 = CC = C (OC) C = C4) C5 = CC = CC = CC = C5
Orlach
Inchi = 1S/C30H29FN2O7/C1-37-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (38-2) 15-11-21) 39-18-24-27 (35) 26 (31) 28 (40-24) 33 33
-17-16-25 (34) 32-29 (33) 36/H3-17,24,26-28,35H, 18H2,1-2H3, (H, 32,34,36)/T24-, 26-, 27-, 28-/M1/S1
Eochair Inchi
Cssfzsszxoccjb-yuloidqlsa-n
1 ainm eile ar an tsubstaint seo
5′-o-[bis (4-methoxyphenyl) feinilmethyl] -2′-Deoxy-2′-fluorouridine (ACI) (ACI)
Airíonna atá ar fáil
Teirmeach
Teirmeach
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Leáphointe | 118-120 ° C. | (1) CAS |
(1) Penjarla, Srishylam; Nucleosides, nucleotides & aigéid núicléasacha, (2018), 37 (4), 232-247, Caplus
Speictrim ar fáil
1H NMR
13c NMR
Airíonna atá ar fáil |
Bitheolaíoch |
Ceimiceán |
Dlús |
Lipinski |
A bhaineann le struchtúr |
Bitheolaíoch
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Fachtóir bith -chomhchruinnithe | 3580 | pH 1; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3580 | pH 2; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3580 | pH 3; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3580 | pH 4; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3580 | pH 5; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3580 | pH 6; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3570 | pH 7; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 3430 | pH 8; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 2500 | pH 9; TEMP: 25 ° C. | (1) ACD |
Fachtóir bith -chomhchruinnithe | 689 | pH 10; TEMP: 25 ° C. | (1) ACD |
.
Ceimiceán
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
KOC | 12200 | pH 1; TEMP: 25 ° C. | (1) ACD |
KOC | 12200 | pH 2; TEMP: 25 ° C. | (1) ACD |
KOC | 12200 | pH 3; TEMP: 25 ° C. | (1) ACD |
KOC | 12200 | pH 4; TEMP: 25 ° C. | (1) ACD |
KOC | 12200 | pH 5; TEMP: 25 ° C. | (1) ACD |
KOC | 12200 | pH 6; TEMP: 25 ° C. | (1) ACD |
KOC | 12100 | pH 7; TEMP: 25 ° C. | (1) ACD |
KOC | 11700 | pH 8; TEMP: 25 ° C. | (1) ACD |
KOC | 8480 | pH 9; TEMP: 25 ° C. | (1) ACD |
KOC | 2340 | pH 10; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 1; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 2; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 3; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 4; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 5; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 6; TEMP: 25 ° C. | (1) ACD |
logáil | 4.98 | pH 7; TEMP: 25 ° C. | (1) ACD |
logáil | 4.96 | pH 8; TEMP: 25 ° C. | (1) ACD |
logáil | 4.82 | pH 9; TEMP: 25 ° C. | (1) ACD |
logáil | 4.26 | pH 10; TEMP: 25 ° C. | (1) ACD |
logáil | 4.979 ± 0.563 | TEMP: 25 ° C. | (1) ACD |
Aifreann Intreach intreach | 9.9 x 10-5 g/l | TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 1; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 2; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 3; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 4; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 5; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 6; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 7; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | pH 8; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 1.4 x 10-4 g/l | pH 9; TEMP: 25 ° C. | (1) ACD |
Aifreann tuaslagthachta | 5.0 x 10-4 g/l | pH 10; TEMP: 25 ° C. | (1) ACD |
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Aifreann tuaslagthachta | 9.9 x 10-5 g/l | Uisce neamh -mhaolaithe pH 7.00; TEMP: 25 ° C. | (1) ACD |
Intuaslagthacht intreach molar | 1.8 x 10-7 mol/l | TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 1; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 2; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 3; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 4; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 5; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 6; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 7; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | pH 8; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 2.5 x 10-7 mol/l | pH 9; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 9.2 x 10-7 mol/l | pH 10; TEMP: 25 ° C. | (1) ACD |
Tuaslagthacht molar | 1.8 x 10-7 mol/l | Uisce neamh -mhaolaithe pH 7.00; TEMP: 25 ° C. | (1) ACD |
Meáchan móilíneach | 548.56 | ||
pka | 9.39 ± 0.10 | An luas is aigéid: 25 ° C. | (1) ACD |
.
Dlús
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Dlús | 1.38 ± 0.1 g/cm3 | TEMP: 20 ° C; Brúigh: 760 Torr | (1) ACD |
Toirt molar | 395.8 ± 5.0 cm3/mol | TEMP: 20 ° C; Brúigh: 760 Torr | (1) ACD |
.
Lipinski
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Bannaí rotatable faoi shaoirse | 10 | (1) ACD | |
H Glacadóirí | 9 | (1) ACD | |
Hontóirí H. | 2 | (1) ACD | |
H suim deontóra/glacadóir | 11 | (1) ACD | |
logáil | 4.979 ± 0.563 | TEMP: 25 ° C. | (1) ACD |
Meáchan móilíneach | 548.56 |
.
A bhaineann le struchtúr
Maoin | Luach | Coinníollacha a chur le | Aimsigh |
Achar dromchla polar | 107 A2 | (1) ACD |
.
Speictrim ar fáil
1H NMR
13c NMR