![C31H30N2O7 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2- (2R, 3R, 3AS, 9AR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2- (2R, 3R, 3AS, 9AR)- (9CI, ACI) na itinampok na imahe](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-FURO [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pyrimidin-6-one, 2- (2R, 3R, 3AS, 9AR)- (9CI, ACI)
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 542.58 | - |
| Boiling point (hinulaang) | 692.9 ± 65.0 ° C. | Pindutin: 760 Torr |
| Density (hinulaang) | 1.33 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 12.51 ± 0.60 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C1N = C2OC3C (O) C (OC3N2C = C1C) 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 = C (C) C (= O) N3) [H]) [H]) (C4 = CC = C (OC) C = C4) (C5 = CC = C (OC) C = C5) C6 = CC = CC = C6
Inchi
Inchi = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20,21-9-13-23 (36-2) 14-10-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/m1/s1
Inchi key
Bqeqceznlikssh-cithkvlssa-n
1 iba pang pangalan para sa sangkap na ito
.
Magagamit ang spectra
1h nmr
13c nmr
Mass
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
| Thermal |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 2800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2800 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2790 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 10200 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 10200 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 7; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 10200 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 4.839 ± 0.618 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 3.6 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.6 x 10-4 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 6.6 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.7 x 10-7 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.6 x 10-7 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 542.58 | ||
| PKA | 12.51 ± 0.60 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | -4.38 ± 0.60 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
| Presyon ng singaw | 3.73 x 10-20 Torr | Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.33 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 404.9 ± 7.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 9 | (1) ACD | |
| H Mga Tanggap | 9 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| Logp | 4.839 ± 0.618 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 542.58 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Boiling point | 692.9 ± 65.0 ° C. | Pindutin: 760 Torr | (1) ACD |
| Enthalpy ng singaw | 106.61 ± 3.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
| Flash point | 372.8 ± 34.3 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
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![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethyl ester, [3r- (3r*, 4S*, 5S*)]-(9ci) H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid-300x300.jpg)
![C47H51FN7O7P Adenosine, N-Benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′-deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl n, n-bis (1-methylethyl) phosphor amidite] (aci)](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine-300x300.png)
![C34H39N3O8 Cytidine, 5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-O- (2-methox nethyl) -5-methyl- (9ci, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C21H23N3O5 L-ornithine, N5- (Aminocarbonyl) -N2-[(9H-Fluoren-9-ylmethoxy) Carbonyl]-(9ci, ACI)](https://cdn.globalso.com/nvchem/C21H23N3O5-L-Ornithine-300x300.jpg)