![C31H30N2O7 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-7- methyl-, (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-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Itinatampok na Larawan](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 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-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Pangunahing Pisikal na Katangian | Halaga | Kundisyon |
| Molekular na Timbang | 542.58 | - |
| Boiling Point (Hulaan) | 692.9±65.0 °C | Pindutin ang: 760 Torr |
| Densidad (Hula) | 1.33±0.1 g/cm3 | Temp: 20 °C;Pindutin ang: 760 Torr |
| pKa (Hula) | 12.51±0.60 | Pinakamaasim na 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
Susi ng InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Iba Pang Pangalan para sa Substansyang ito
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Available ang spectra
1H NMR
13C NMR
Ang misa
| Available ang mga property |
| Biyolohikal |
| Kemikal |
| Densidad |
| Lipinski |
| Kaugnay na Istruktura |
| Thermal |
Biyolohikal
| Ari-arian | Halaga | Kundisyon | Pinagmulan |
| Salik ng Bioconcentration | 2800 | pH 1;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 2;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 3;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 4;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 5;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 6;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 7;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 8;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 2800 | pH 9;Temp: 25 °C | (1) ACD |
| Salik ng Bioconcentration | 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 |
| Sinabi ni Koc | 10200 | pH 1;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 2;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 3;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 4;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 5;Temp: 25 °C | (1) ACD |
| Ari-arian | Halaga | Kundisyon | Pinagmulan |
| Sinabi ni Koc | 10200 | pH 6;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 7;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 8;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 9;Temp: 25 °C | (1) ACD |
| Sinabi ni Koc | 10200 | pH 10;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 1;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 2;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 3;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 4;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 5;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 6;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 7;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 8;Temp: 25 °C | (1) ACD |
| talaD | 4.84 | pH 9;Temp: 25 °C | (1) ACD |
| talaD | 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 |
| Mass Solubility | 3.6 x 10-4 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | Unbuffered Water 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 | Unbuffered Water pH 7.00;Temp: 25 °C | (1) ACD |
| Molekular na Timbang | 542.58 | ||
| pKa | 12.51±0.60 | Pinakamaasim na Temp: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Karamihan sa 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)
Densidad
| Ari-arian | Halaga | Kundisyon | Pinagmulan |
| Densidad | 1.33±0.1 g/cm3 | Temp: 20 °C;Pindutin ang: 760 Torr | (1) ACD |
| Dami ng Molar | 404.9±7.0 cm3/mol | Temp: 20 °C;Pindutin ang: 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 |
| Mga Malayang Naiikot na Bono | 9 | (1) ACD | |
| H Mga Tatanggap | 9 | (1) ACD | |
| H Mga 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)
Kaugnay na Istruktura
| 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 |
| Punto ng pag-kulo | 692.9±65.0 °C | Pindutin ang: 760 Torr | (1) ACD |
| Enthalpy ng Vaporization | 106.61±3.0 kJ/mol | Pindutin ang: 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)
Available ang spectra
1H NMR
13C NMR
![C45H56N7O9P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidite] (ACI)](https://cdn.globalso.com/nvchem/C45H56N7O9P-300x300.png)
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