C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)

huahana

C41H41N5O8 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)

ʻIke kumu:


Huahana Huahana

Huahana Huahana

Nā waiwai kino

Na Waiwai Kino Nui Waiwai Kūlana
Kaumaha Molekala 731.79 -
Lae hehee (Hoʻokolohua) 119-121 °C -
ʻAiʻa (Wanamua) 1.31±0.1 g/cm3 Ka mahana: 20 °C; Paʻi: 760 Torr
pKa (Wanamua) 7.87±0.43 ʻO ka Mahaʻawaʻawa loa: 25 °C

Nā inoa ʻē aʻe a me nā mea ʻike

Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OCCOC)C=7C=CC=CC7
NĀ ʻAʻO ʻIsomeric
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C
=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26 -44-34-37(42-25-43-38(34)46)45-39(48)27-10-6-4-7-11-27)24-53- 41(28-12-8-5-9-13-28,29-14-18-31(50-2)19-15-29)30-16-20-32(51-3)21-17- 30/h4-21,25-26,33,35-36,40,47H,22-24H2,1-3H3, (H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
InChI Ki
KEVMXGNDTKPSMC-MUMPVVMASA-N
16 Nā inoa ʻē aʻe no kēia mea
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adenosine (ACI); 17: PN: US20030211606 PAGE: 19 i koi ʻia ke kaʻina; 18: PN: US20040005569 ʻAoʻao: 22 i koi ʻia ke kaʻina; 20: PN: US20040006030 ʻAoʻao: 23 ʻōlelo i ʻōlelo ʻia; 20: PN: US20040014047 ʻAoʻao: 21 i koi ʻia ke kaʻina; 20: PN: US20040014049 ʻAoʻao: 21 i koi ʻia ke kaʻina; 21: PN: US20040005570 PAG

E: 20 kaʻina i koi ʻia; 21: PN: US20040014048 ʻAoʻao: 21 i koi ʻia ke kaʻina; 21: PN: US20040014050 ʻAoʻao: 20 ʻōlelo i ʻōlelo ʻia; 22: PN: US20040005565 ʻAoʻao: 17- 22 ka ʻōlelo i koi ʻia; 22: PN: US20040014051 ʻAoʻao: 23 i koi ʻia ke kaʻina; 23: PN: US20040 014699 PAGE: 20 i koi ʻia ke kaʻina; 24: PN: US20040006029 ʻAoʻao: 23 i koi ʻia ke kaʻina; 24: PN: WO03106645 ʻAoʻao: 73 i koi ʻia ke kaʻina; 5′-Dimethoxytrityl-2′-O-(2-Methoxyethyl)-N6-benzoyl adenosine; 95: PN: US20040005707 ʻAoʻao: 20 ʻōlelo i ʻōlelo ʻia.

Na Waiwai Hoao

Loaʻa nā waiwai
Māmā

Māmā

Waiwai Waiwai Kūlana Puna
Lae hehee 119-121 °C (1) CAS

(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus

Spectra hoʻokolohua

Loaʻa ka Spectra
1H NMR
13C NMR

Waiwai wānana

Loaʻa nā waiwai
olaola
Kemika
ʻO ka mānoanoa
Lipinski
Hoʻonohonoho pili

olaola

Waiwai Waiwai Kūlana Puna
ʻO ke kumu bioconcentration 31700 pH 1; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 1.08 x 105 pH 2; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 1.43 x 105 pH 3; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 1.48 x 105 pH 4; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 1.48 x 105 pH 5; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 1.45 x 105 pH 6; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 1.19 x 105 pH 7; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 43000 pH 8; Mahana: 25 °C (1) ACD
ʻO ke kumu bioconcentration 7050 pH 9; Mahana: 25 °C (1) ACD

 

Waiwai Waiwai Kūlana Puna
ʻO ke kumu bioconcentration 2060 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 37400 pH 1; Mahana: 25 °C (1) ACD
Koc 1.28 x 105 pH 2; Mahana: 25 °C (1) ACD
Koc 1.69 x 105 pH 3; Mahana: 25 °C (1) ACD
Koc 1.74 x 105 pH 4; Mahana: 25 °C (1) ACD
Koc 1.74 x 105 pH 5; Mahana: 25 °C (1) ACD
Koc 1.71 x 105 pH 6; Mahana: 25 °C (1) ACD
Koc 1.40 x 105 pH 7; Mahana: 25 °C (1) ACD
Koc 50700 pH 8; Mahana: 25 °C (1) ACD
Koc 8320 pH 9; Mahana: 25 °C (1) ACD
Koc 2430 pH 10; Mahana: 25 °C (1) ACD
logD 6.44 pH 1; Mahana: 25 °C (1) ACD
logD 6.97 pH 2; Mahana: 25 °C (1) ACD
logD 7.09 pH 3; Mahana: 25 °C (1) ACD
logD 7.11 pH 4; Mahana: 25 °C (1) ACD
logD 7.11 pH 5; Mahana: 25 °C (1) ACD
logD 7.10 pH 6; Mahana: 25 °C (1) ACD
logD 7.01 pH 7; Mahana: 25 °C (1) ACD
logD 6.57 pH 8; Mahana: 25 °C (1) ACD
logD 5.78 pH 9; Mahana: 25 °C (1) ACD
logD 5.25 pH 10; Mahana: 25 °C (1) ACD
logP 7.109±0.766 Mahana: 25 °C (1) ACD
Hoʻoheheʻe i loko o ka nui 5.6 x 10-6 g/L Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 2.6 x 10-5 g/L pH 1; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 7.3 x 10-6 g/L pH 2; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 5.8 x 10-6 g/L pH 3; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 5.6 x 10-6 g/L pH 4; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 5.6 x 10-6 g/L pH 5; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 5.7 x 10-6 g/L pH 6; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 7.0 x 10-6 g/L pH 7; Mahana: 25 °C (1) ACD

 

Waiwai Waiwai Kūlana Puna
Ka hoʻoheheʻe nui 1.9 x 10-5 g/L pH 8; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 1.2 x 10-4 g/L pH 9; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 4.0 x 10-4 g/L pH 10; Mahana: 25 °C (1) ACD
Ka hoʻoheheʻe nui 7.0 x 10-6 g/L Wai hoʻopaʻa ʻole pH 7.00; Mahana: 25 °C (1) ACD
Molar Intrinsic Solubility 7.6 x 10-9 mol/L Mahana: 25 °C (1) ACD
Molar Solubility 3.6 x 10-8 mol/L pH 1; Mahana: 25 °C (1) ACD
Molar Solubility 1.0 x 10-8 mol/L pH 2; Mahana: 25 °C (1) ACD
Molar Solubility 7.9 x 10-9 mol/L pH 3; Mahana: 25 °C (1) ACD
Molar Solubility 7.7 x 10-9 mol/L pH 4; Mahana: 25 °C (1) ACD
Molar Solubility 7.7 x 10-9 mol/L pH 5; Mahana: 25 °C (1) ACD
Molar Solubility 7.8 x 10-9 mol/L pH 6; Mahana: 25 °C (1) ACD
Molar Solubility 9.6 x 10-9 mol/L pH 7; Mahana: 25 °C (1) ACD
Molar Solubility 2.6 x 10-8 mol/L pH 8; Mahana: 25 °C (1) ACD
Molar Solubility 1.6 x 10-7 mol/L pH 9; Mahana: 25 °C (1) ACD
Molar Solubility 5.5 x 10-7 mol/L pH 10; Mahana: 25 °C (1) ACD
Molar Solubility 9.5 x 10-9 mol/L Wai hoʻopaʻa ʻole pH 7.00; Mahana: 25 °C (1) ACD
Kaumaha Molekala 731.79    
pKa 7.87±0.43 ʻO ka Mahaʻawaʻawa loa: 25 °C (1) ACD
pKa 1.39±0.10 ʻO ka mahana kumu loa: 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 1.31±0.1 g/cm3 Ka mahana: 20 °C; Paʻi: 760 Torr (1) ACD
Mola Volume 556.9±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 15 (1) ACD
H Ka poe e ae 13 (1) ACD
H Kokua 2 (1) ACD
H Hāʻawi/Acceptor Sum 15 (1) ACD
 

 

Waiwai Waiwai Kūlana Puna
logP 7.109±0.766 Mahana: 25 °C (1) ACD
Kaumaha Molekala 731.79    

(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 148 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)

Huakaʻi Spectra

Loaʻa ka Spectra
1H NMR
13C NMR


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