![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) Kiʻi Manaʻo](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)
| Na Waiwai Kino Nui | Waiwai | Kūlana |
| Kaumaha Molekala | 542.58 | - |
| Lae paila (Wanamua) | 692.9±65.0 °C | Paʻi: 760 Torr |
| ʻAiʻa (Wanamua) | 1.33±0.1 g/cm3 | Ka mahana: 20 °C; Paʻi: 760 Torr |
| pKa (Wanamua) | 12.51±0.60 | ʻO ka Mahaʻawaʻawa loa: 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
ʻIsomeric 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 Ki
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 inoa ʻē aʻe no kēia mea
(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)
Loaʻa ka Spectra
1H NMR
13C NMR
Mass
| Loaʻa nā waiwai |
| olaola |
| Kemika |
| ʻO ka mānoanoa |
| Lipinski |
| Hoʻonohonoho pili |
| Māmā |
olaola
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ke kumu bioconcentration | 2800 | pH 1; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 2; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 3; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 4; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 5; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 6; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 7; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 8; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2800 | pH 9; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2790 | pH 10; Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kemika
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 10200 | pH 1; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 10200 | pH 6; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Mahana: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Mahana: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Mahana: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Mahana: 25 °C | (1) ACD |
| Hoʻoheheʻe i loko o ka nui | 3.6 x 10-4 g/L | Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 1; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 2; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 3; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 4; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 5; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 6; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 7; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 8; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 9; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | pH 10; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.6 x 10-4 g/L | Wai hoʻopaʻa ʻole pH 7.00; Mahana: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 6.6 x 10-7 mol/L | Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 1; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 2; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 3; Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 4; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 5; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 6; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 7; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 8; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 9; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-7 mol/L | pH 10; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | Wai hoʻopaʻa ʻole pH 7.00; Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 542.58 | ||
| pKa | 12.51±0.60 | ʻO ka Mahaʻawaʻawa loa: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | ʻO ka mahana kumu loa: 25 °C | (1) ACD |
| ʻO ke kaomi mahu | 3.73 x 10-20 Torr | Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
ʻO ka mānoanoa
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ka mānoanoa | 1.33±0.1 g/cm3 | Ka mahana: 20 °C; Paʻi: 760 Torr | (1) ACD |
| Mola Volume | 404.9±7.0 knm3/mol | Ka mahana: 20 °C; Paʻi: 760 Torr | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Waiwai | Waiwai | Kūlana | Puna |
| Nā Paʻa Hoʻololi Kūʻokoʻa | 9 | (1) ACD | |
| H Ka poe e ae | 9 | (1) ACD | |
| H Kokua | 1 | (1) ACD | |
| H Hāʻawi/Acceptor Sum | 10 | (1) ACD | |
| logP | 4.839±0.618 | Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 542.58 |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Hoʻonohonoho pili
| Waiwai | Waiwai | Kūlana | Puna |
| Wahi Polar | 99.1 A2 | (1) ACD | |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Māmā
| Waiwai | Waiwai | Kūlana | Puna |
| Lae paila | 692.9±65.0 °C | Paʻi: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 106.61±3.0 kJ/mol | Paʻi: 760 Torr | (1) ACD |
| Lae Flash | 372.8±34.3 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Loaʻa ka Spectra
1H NMR
13C NMR
![C43H55N4O10P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methox yethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis(1- methylethyl)phosphor amidite] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![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)
![C41H49FN5O8P Cytidine, N-acetyl-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/C41H49FN5O8P-Cytidine-300x300.png)