![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) Featured Image](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)
| Pangunang Pisikal nga mga Kinaiya | Bili | kahimtang |
| Molekular nga Timbang | 528.55 | - |
| Punto sa Pagkatunaw (Eksperimental) | 129.5-130 °C | - |
| Boiling Point (Gitagna) | 688.2±65.0 °C | Press: 760 Torr |
| Densidad (Gitagna) | 1.35±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Gitagna) | 12.51±0.40 | Labing Acid nga Temp: 25 °C |
Canonical SMILES 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
InChI
InChI=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
Yawe sa InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ubang Ngalan alang niini nga Substansya
(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-usa, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -
tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Mga kabtangan nga magamit |
| Thermal |
Thermal
| Property | Bili | kahimtang | Tinubdan |
| Punto sa Pagkatunaw | 129.5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus
| Magamit ang spectra |
| 1H NMR |
| 13C NMR |
| IR |
| Misa |
Gitagna nga mga kabtangan
| Mga kabtangan nga magamit |
| Biyolohikal |
| Kemikal |
| Densidad |
| Lipinski |
| May Kalabutan sa Istruktura |
| Thermal |
Biyolohikal
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 1360 | pH 1; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 2; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 3; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 4; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 5; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 6; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 7; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 1360 | pH 8; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 9; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 1350 | pH 10; Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 6080 | pH 1; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 2; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 3; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 4; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 5; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 6; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 7; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6080 | pH 8; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6070 | pH 9; Temperatura: 25 °C | (1) ACD |
| Si Koc | 6060 | pH 10; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 1; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 2; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 3; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 4; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 5; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 6; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 7; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 8; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 9; Temperatura: 25 °C | (1) ACD |
| logD | 4.42 | pH 10; Temperatura: 25 °C | (1) ACD |
| logP | 4.424±0.618 | Temperatura: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 5.8 x 10-4 g/L | Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Mass Solubility | 5.8 x 10-4 g/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | Walay Buffered nga Tubig pH 7.00; Temperatura: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.1 x 10-6 mol/L | Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.1 x 10-6 mol/L | Walay Buffered nga Tubig pH 7.00; Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 528.55 | ||
| pKa | 12.51±0.40 | Labing Acid nga Temp: 25 °C | (1) ACD |
| pKa | -4.70±0.60 | Labing sukaranan nga Temp: 25 °C | (1) ACD |
| Presyon sa singaw | 6.91 x 10-20 Torr | Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densidad
| Property | Bili | kahimtang | Tinubdan |
| Densidad | 1.35±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volume sa Molar | 389.8±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Bili | kahimtang | Tinubdan |
| Libre nga Rotatable Bonds | 9 | (1) ACD | |
| Property | Bili | kahimtang | Tinubdan |
| H Mga tigdawat | 9 | (1) ACD | |
| H Mga Donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| logP | 4.424±0.618 | Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 528.55 |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
May Kalabutan sa Istruktura
| Property | Bili | kahimtang | Tinubdan |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Bili | kahimtang | Tinubdan |
| Nagbukal nga Punto | 688.2±65.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 105.96±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 370.0±34.3 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Magamit ang spectra
1H NMR
13C NMR
![C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Cytidine, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-bis(1-methyl ethyl)phosphoramidite] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)