![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, Aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) presenterade bild](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, Aci)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 528.55 | - |
| Smältpunkt (experimentell) | 129.5-130 ° C | - |
| Kokpunkt (förutsagt) | 688,2 ± 65,0 ° C | Press: 760 Torr |
| Densitet (förutspådd) | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 12,51 ± 0,40 | Mest sura temp: 25 ° C |
Kanoniska leenden O = C1N = C2OC3C (O) C (OC3N2C = C1) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
Tum
Tum = 1S/C30H28N2O7/C1-35-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (36-2) 15-11-21) 37-18-24-26 (34) 27-28 (38-24) 32-17- 16-25 (33) 31-29 (32) 39-27/H3-17,24,26-28,34H, 18H2,1-2H3/T24-, 26-, 27+, 28-/m1/s1
Inchi -nyckel
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2 andra namn för detta ämne
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one (ACI); 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-on, 2-[[BIS (4-metoxifenyl) fenylmetoxi] -metyl] -2,3,3A, 9A--
Tetrahydro-3-hydroxi-, [2R- (2a, 3p, 3Ap, 9Ap)]-(ZCI)
| Egenskaper tillgängliga |
| Termisk |
Termisk
| Egendom | Värde | Skick | Källa |
| Smältpunkt | 129.5-130 ° C | (1) CAS | |
(1) Szlenkier, Maurycy; Nukleosider, nukleotider och nukleinsyror, (2016), 35 (8), 410-425, caplus
| Spektra tillgängligt |
| 1H NMR |
| 13C NMR |
| IR |
| Massa |
Förutsagda egenskaper
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 1360 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 7; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 1360 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1350 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 6080 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 6080 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 6070 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 6060 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 4.42 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 4,424 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 5,8 x 10-4 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Masslöslighet | 5,8 x 10-4 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,8 x 10-4 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 1,1 x 10-6 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,1 x 10-6 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 528.55 | ||
| pka | 12,51 ± 0,40 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -4,70 ± 0,60 | Mest grundläggande temp: 25 ° C | (1) ACD |
| Ångtryck | 6.91 x 10-20 Torr | Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,35 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 389,8 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 9 | (1) ACD | |
| Egendom | Värde | Skick | Källa |
| H acceptorer | 9 | (1) ACD | |
| H givare | 1 | (1) ACD | |
| H givare/acceptor summa | 10 | (1) ACD | |
| inloggning | 4,424 ± 0,618 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 528.55 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 99.1 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Egendom | Värde | Skick | Källa |
| Kokpunkt | 688,2 ± 65,0 ° C | Press: 760 Torr | (1) ACD |
| Entalpi av förångning | 105,96 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flashpoint | 370,0 ± 34,3 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
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