C20H23N5O6 adenósín, N-benzoyl-2′-O- (2-metoxýetýl)-(9ci, ACI)
Lykilatriði eðlisfræðilegra eiginleika | Gildi | Ástand |
Mólmassa | 429.43 | - |
Þéttleiki (spáð) | 1,53 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
PKA (spáð) | 13,15 ± 0,70 | Sýrtasta temp: 25 ° C |
Canonical bros O = C (NC1 = NC = NC2 = C1N = CN2C3OC (CO) C (O) C3OCCOC) C = 4C = CC = CC4
Isomeric bros O (CCOC) [C@H] 1 [C @@ H] (O [C@H] (CO) [C@H] 1O) N2C = 3C (n = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3
Tommur
Inchi = 1s/C20H23N5O6/C1-29-7-8-30-16-15 (27) 13 (9-26) 31-20 (16) 25-11-23-14-17 (21-10-22-18 (14) 25) 24-19 (28) 12-5-3-2-4-6-12/H2-6,1 0-11,13,15-16,20,26-27h, 7-9H2,1H3, (H, 21,22,24,28)/T13-, 15-, 16-, 20-/m1/s1
Inchi lykill
RUFJMCSVnngzfb-KHTYJDQRSA-N
2 önnur nöfn fyrir þetta efni
N-benzoyl-2′-O- (2-metoxýetýl) adenósín (ACI); N6-benzoyl-2′-O- (2-metoxýetýl) adenósín
Litróf í boði
1H NMR
13c nmr
Eignir í boði |
Líffræðileg |
Efni |
Þéttleiki |
Lipinski |
Uppbygging tengd |
Líffræðileg
Eign | Gildi | Ástand | Uppspretta |
Bioconcentration Factor | 3.71 | pH 1; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 14.6 | pH 2; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 20.9 | Ph 3; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 21.8 | pH 4; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 21.9 | pH 5; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 21.8 | pH 6; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 21.4 | pH 7; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 17.6 | pH 8; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 6.52 | pH 9; Temp: 25 ° C. | (1) ACD |
Bioconcentration Factor | 1.08 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Efni
Eign | Gildi | Ástand | Uppspretta |
KOC | 53.2 | pH 1; Temp: 25 ° C. | (1) ACD |
KOC | 210 | pH 2; Temp: 25 ° C. | (1) ACD |
KOC | 299 | Ph 3; Temp: 25 ° C. | (1) ACD |
KOC | 312 | pH 4; Temp: 25 ° C. | (1) ACD |
KOC | 314 | pH 5; Temp: 25 ° C. | (1) ACD |
KOC | 313 | pH 6; Temp: 25 ° C. | (1) ACD |
KOC | 306 | pH 7; Temp: 25 ° C. | (1) ACD |
KOC | 253 | pH 8; Temp: 25 ° C. | (1) ACD |
Eign | Gildi | Ástand | Uppspretta |
KOC | 93.5 | pH 9; Temp: 25 ° C. | (1) ACD |
KOC | 15.5 | pH 10; Temp: 25 ° C. | (1) ACD |
logd | 1.30 | pH 1; Temp: 25 ° C. | (1) ACD |
logd | 1.90 | pH 2; Temp: 25 ° C. | (1) ACD |
logd | 2.05 | Ph 3; Temp: 25 ° C. | (1) ACD |
logd | 2.07 | pH 4; Temp: 25 ° C. | (1) ACD |
logd | 2.07 | pH 5; Temp: 25 ° C. | (1) ACD |
logd | 2.07 | pH 6; Temp: 25 ° C. | (1) ACD |
logd | 2.06 | pH 7; Temp: 25 ° C. | (1) ACD |
logd | 1.98 | pH 8; Temp: 25 ° C. | (1) ACD |
logd | 1.54 | pH 9; Temp: 25 ° C. | (1) ACD |
logd | 0,76 | pH 10; Temp: 25 ° C. | (1) ACD |
logp | 2.085 ± 0,689 | Temp: 25 ° C. | (1) ACD |
Massa eðlislægni | 0,030 g/l | Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,17 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,0429 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,030 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,029 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,029 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,029 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,029 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,036 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,094 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,60 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
Massa leysni | 0,029 g/l | Óbifað vatn pH 6,38; Temp: 25 ° C. | (1) ACD |
Molar innri leysni | 7,0 x 10-5 mól/l | Temp: 25 ° C. | (1) ACD |
Molar leysni | 3,9 x 10-4 mól/l | pH 1; Temp: 25 ° C. | (1) ACD |
Molar leysni | 1,00 x 10-4 mól/l | pH 2; Temp: 25 ° C. | (1) ACD |
Molar leysni | 7,0 x 10-5 mól/l | Ph 3; Temp: 25 ° C. | (1) ACD |
Molar leysni | 6,7 x 10-5 mól/l | pH 4; Temp: 25 ° C. | (1) ACD |
Molar leysni | 6,7 x 10-5 mól/l | pH 5; Temp: 25 ° C. | (1) ACD |
Molar leysni | 6,7 x 10-5 mól/l | pH 6; Temp: 25 ° C. | (1) ACD |
Eign | Gildi | Ástand | Uppspretta |
Molar leysni | 6,8 x 10-5 mól/l | pH 7; Temp: 25 ° C. | (1) ACD |
Molar leysni | 8,3 x 10-5 mól/l | pH 8; Temp: 25 ° C. | (1) ACD |
Molar leysni | 2,2 x 10-4 mól/l | pH 9; Temp: 25 ° C. | (1) ACD |
Molar leysni | 1,4 x 10-3 mól/l | pH 10; Temp: 25 ° C. | (1) ACD |
Molar leysni | 6,7 x 10-5 mól/l | Óbifað vatn pH 6,38; Temp: 25 ° C. | (1) ACD |
Mólmassa | 429.43 | ||
PKA | 13,15 ± 0,70 | Sýrtasta temp: 25 ° C | (1) ACD |
PKA | 8,80 ± 0,10 | Grundvöllurinn: 25 ° C | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Þéttleiki
Eign | Gildi | Ástand | Uppspretta |
Þéttleiki | 1,53 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
Mólmagn | 280,3 ± 7,0 cm3/mól | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Eign | Gildi | Ástand | Uppspretta |
Frjálslega snúningsbönd | 9 | (1) ACD | |
H samþykki | 11 | (1) ACD | |
H styrktaraðilar | 3 | (1) ACD | |
H gjafa/samþykki fjárhæð | 14 | (1) ACD | |
logp | 2.085 ± 0,689 | Temp: 25 ° C. | (1) ACD |
Mólmassa | 429.43 |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Uppbygging tengd
Eign | Gildi | Ástand | Uppspretta |
Polar yfirborð | 141 A2 | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Litróf í boði
1H NMR
13c nmr