C34H39N3O8 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)
Na Waiwai Kino Nui | Waiwai | Kūlana |
Kaumaha Molekala | 617.69 | - |
Lae paila (Wanamua) | 762.6±70.0 °C | Paʻi: 760 Torr |
ʻAiʻa (Wanamua) | 1.27±0.1 g/cm3 | Ka mahana: 20 °C;Paʻi: 760 Torr |
pKa (Wanamua) | 13.31±0.70 | ʻO ka Mahaʻawaʻawa loa: 25 °C |
Canonical SMILES O=C1N=C(N)C(=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5) C(O)C2OCCOC)C
ʻIsomeric SMILES C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(N)C(C)=C2 )(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C34H39N3O8/c1-22-20-37(33(39)36-31(22)35)32-30(43-19-18-40-2)29(38)28(45-32) 21-44-34(23-8-6-5-7-9-23,24-10-14-26(4 1-3)15-11-24)25-12-16-27(42-4) )17-13-25/h5-17,20,28-30,32,38H,18-19,21H2,1-4H3,(H2,35,36,39)/t28-,29-,30-, 32-/m1/s1
InChI Ki
LYKTVJJXZQTNPK-PBAMLIMUSA-N
24 Na inoa e ae no keia mea
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methylcytidine (ACI);11: PN: US20030170636 PAGE: 17 i koi iā RNA;12: PN: US20030211606 PAGE: 18 i koi iā R NA;12: PN: US20030212017 PAGE: 19 i koi iā R NA;14: PN: US20040005569 PAG E: 21 koi ʻia ʻo R NA;15: PN: US20040005565 PAGE: 17- 22 i koi ʻia ʻo RNA;15: PN: US20040005570 PAGE: 19 i koi iā R NA;15: PN: U S20040006030 PAGE: 22 i koi ʻia ʻo R NA;15: PN: US20040014048 PAGE: 19 i koi ʻia ʻo R NA;16: PN: US20030171313 PAGE: 9 i koi ʻia ʻo RNA;16: PN: US20030198965 PAGE: 19 i koi iā R NA;16: PN: US20040014047 PAGE: 19 i koi ʻia ʻo R NA;16: PN: US20040014049 PAGE:
19 i koi iā RNA;17: PN: US20040014051 PAGE: 21 koi ʻia ʻo R NA;17: PN: US20040014699 PAGE: 19 i koi ʻia ʻo R NA;17: PN: W
O03106645 PAGE: 69 koi R NA;18: PN: US20040006029 PAGE: 22 i koi ʻia ʻo R NA;2′-O-Methoxyethyl-5′-O-dimethoxytrityl-5- methylcytidine;58: PN: US20030166592 PAGE: 15 i koi ʻia ʻo R NA;5: PN: WO2005006958 PAGE: 61 koi ʻia ʻo R NA;7: PN: WO20050 07825 PAGE: 61 koi ʻia ʻo R NA;82: PN: US20040171566 PAGE: 18 i koi ʻia ʻo R NA;89: PN: US20040005707 PAGE: 19 i koi ʻia ʻo R NA;9: PN: WO03084478 PAGE: 56 koi ʻia ʻo R NA
Loaʻa nā waiwai |
olaola |
Kemika |
ʻO ka mānoanoa |
Lipinski |
Hoʻonohonoho pili |
Māmā |
olaola
Waiwai | Waiwai | Kūlana | Puna |
ʻO ke kumu bioconcentration | 1.56 | pH 1;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 1.99 | pH 2;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 6.19 | pH 3;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 38.0 | pH 4;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 116 | pH 5;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 146 | pH 6;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 150 | pH 7;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 151 | pH 8;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 151 | pH 9;Mahana: 25 °C | (1) ACD |
ʻO ke kumu bioconcentration | 151 | 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 | 13.0 | pH 1;Mahana: 25 °C | (1) ACD |
Koc | 16.6 | pH 2;Mahana: 25 °C | (1) ACD |
Koc | 51.8 | pH 3;Mahana: 25 °C | (1) ACD |
Koc | 318 | pH 4;Mahana: 25 °C | (1) ACD |
Koc | 966 | pH 5;Mahana: 25 °C | (1) ACD |
Koc | 1220 | pH 6;Mahana: 25 °C | (1) ACD |
Koc | 1260 | pH 7;Mahana: 25 °C | (1) ACD |
Waiwai | Waiwai | Kūlana | Puna |
Koc | 1260 | pH 8;Mahana: 25 °C | (1) ACD |
Koc | 1260 | pH 9;Mahana: 25 °C | (1) ACD |
Koc | 1260 | pH 10;Mahana: 25 °C | (1) ACD |
logD | 1.18 | pH 1;Mahana: 25 °C | (1) ACD |
logD | 1.29 | pH 2;Mahana: 25 °C | (1) ACD |
logD | 1.78 | pH 3;Mahana: 25 °C | (1) ACD |
logD | 2.57 | pH 4;Mahana: 25 °C | (1) ACD |
logD | 3.05 | pH 5;Mahana: 25 °C | (1) ACD |
logD | 3.16 | pH 6;Mahana: 25 °C | (1) ACD |
logD | 3.17 | pH 7;Mahana: 25 °C | (1) ACD |
logD | 3.17 | pH 8;Mahana: 25 °C | (1) ACD |
logD | 3.17 | pH 9;Mahana: 25 °C | (1) ACD |
logD | 3.17 | pH 10;Mahana: 25 °C | (1) ACD |
logP | 3.169±0.598 | Mahana: 25 °C | (1) ACD |
Hoʻoheheʻe i loko o ka nui | 5.2 x 10-3 g/L | Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 0.51 g/L | pH 1;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 0.40 g/L | pH 2;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 0.13 g/L | pH 3;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 0.020 g/L | pH 4;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 6.8 x 10-3 g/L | pH 5;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 5.4 x 10-3 g/L | pH 6;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 5.3 x 10-3 g/L | pH 7;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 5.2 x 10-3 g/L | pH 8;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 5.2 x 10-3 g/L | pH 9;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 5.2 x 10-3 g/L | pH 10;Mahana: 25 °C | (1) ACD |
Ka hoʻoheheʻe nui | 5.3 x 10-3 g/L | Wai hoʻopaʻa ʻole pH 7.05;Mahana: 25 °C | (1) ACD |
Molar Intrinsic Solubility | 8.4 x 10-6 mol/L | Mahana: 25 °C | (1) ACD |
Molar Solubility | 8.2 x 10-4 mol/L | pH 1;Mahana: 25 °C | (1) ACD |
Molar Solubility | 6.4 x 10-4 mol/L | pH 2;Mahana: 25 °C | (1) ACD |
Molar Solubility | 2.1 x 10-4 mol/L | pH 3;Mahana: 25 °C | (1) ACD |
Molar Solubility | 3.3 x 10-5 mol/L | pH 4;Mahana: 25 °C | (1) ACD |
Molar Solubility | 1.1 x 10-5 mol/L | pH 5;Mahana: 25 °C | (1) ACD |
Waiwai | Waiwai | Kūlana | Puna |
Molar Solubility | 8.7 x 10-6 mol/L | pH 6;Mahana: 25 °C | (1) ACD |
Molar Solubility | 8.5 x 10-6 mol/L | pH 7;Mahana: 25 °C | (1) ACD |
Molar Solubility | 8.4 x 10-6 mol/L | pH 8;Mahana: 25 °C | (1) ACD |
Molar Solubility | 8.4 x 10-6 mol/L | pH 9;Mahana: 25 °C | (1) ACD |
Molar Solubility | 8.4 x 10-6 mol/L | pH 10;Mahana: 25 °C | (1) ACD |
Molar Solubility | 8.5 x 10-6 mol/L | Wai hoʻopaʻa ʻole pH 7.05;Mahana: 25 °C | (1) ACD |
Kaumaha Molekala | 617.69 | ||
pKa | 13.31±0.70 | ʻO ka Mahaʻawaʻawa loa: 25 °C | (1) ACD |
pKa | 4.58±0.10 | ʻO ka mahana kumu loa: 25 °C | (1) ACD |
ʻO ke kaomi mahu | 1.89 x 10-24 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 | 1.27±0.1 g/cm3 | Ka mahana: 20 °C;Paʻi: 760 Torr | (1) ACD |
Mola Volume | 483.8±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 | 14 | (1) ACD | |
H Ka poe e ae | 11 | (1) ACD | |
H Kokua | 3 | (1) ACD | |
H Hāʻawi/Acceptor Sum | 14 | (1) ACD | |
logP | 3.169±0.598 | Mahana: 25 °C | (1) ACD |
Kaumaha Molekala | 617.69 |
(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 | 134 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 | 762.6±70.0 °C | Paʻi: 760 Torr | (1) ACD |
Enthalpy of Vaporization | 116.53±3.0 kJ/mol | Paʻi: 760 Torr | (1) ACD |
Lae Flash | 415.0±35.7 °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