C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315

huahana

C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315

ʻIke kumu:


Huahana Huahana

Huahana Huahana

Nā waiwai kino

Na Waiwai Kino Nui Waiwai Kūlana
Kaumaha Molecular 721.80 -
Lae hehee (Hoʻokolohua) 107-110 °C -
ʻAiʻa (Wanamua) 1.26±0.1 g/cm3 Maha: 20 °C; Paʻi: 760 Torr
pKa (Wanamua) 8.60±0.40 ʻOi loa ka ʻakika: 25 °C

Nā inoa a me nā mea ʻike ʻē aʻe

Canonical SMILES O=C1N=C(NC(=O)C=2C=CC=CC2)C(=CN1C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6 =CC=C(OC)C=C6)C(O)C3OCCOC)C
NĀ ʻAʻO ʻIsomeric
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(NC(=O)C3=CC=CC =C3)C(C)=C2)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5) C6=CC=CC=C6
InChI
InChI=1S/C41H43N3O9/c1-27-25-44(40(47)43-37(27)42-38(46)28-11-7-5-8-12-28)39-36(51- 24-23-48-2)35(45)34(53-39)26-52-41(29-13)
-9-6-10-14-29,30-15-19-32(49-3)20-16-30)31-17-21-33(50-4)22-18-31/h5-22 ,25,34-36,39,45H,23-24,26H2,1-4H3,(H,42,43,46,47)/t34-,3 5-,36-,39-/m1/s1
InChI Ki
BYSCLUAIKFEFAH-LZURGKRNSA-N
23 Na inoa e ae no keia mea
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methylcytidine (ACI); 10: PN: WO03084478 PAGE: 57 i koi iā RNA; 12: PN: US20030170636 PAGE: 17 i koi iā R NA; 13: PN: US20030212017 PAGE: 19 i koi iā R NA; 14: PN: US20030

211606 PAGE: 19 koi iā R NA; 15: PN: US20040005569 PAGE: 22 i koi ʻia ʻo R NA; 16: PN: US20040006030 PAGE: 22 i koi ʻia ʻo R NA; 16: PN: US20040014048 PAGE: 20 i koi ʻia ʻo R NA; 17: PN: US20030171313 PAGE: 9 i koi iā R NA; 17: PN: US20040005565 PAGE: 17- 22 i koi ʻia ʻo RNA; 17: PN: US20040005570 PAGE: 20 i koi ʻia ʻo R NA; 17: PN: US20040014047 PAGE: 20 i koi ʻia ʻo R NA; 17: PN: US20040 014050 PAGE: 20 koi ʻia ʻo R NA; 18: PN: US20030198965 PAGE: 19 i koi ʻia ʻo R NA; 18: PN: US20040014699 PAGE: 20 i koi ʻia ʻo R NA; 19: PN: US20040006029 PAGE: 23 i koi ʻia ʻo R NA; 19: PN: WO03106645 PAGE: 71 koi ʻia ʻo R NA; 59: PN: US20030166592 PAGE: 15 i koi ʻia ʻo RNA; 6: PN: WO2005006958 PAGE: 62 koi ʻia ʻo R NA; 83: PN: US20040171566 PAGE: 18 i koi ʻia ʻo R NA; 8: PN: WO2005007825
PAGE: 62 i koi ia R NA; 90: PN: US20040005707 PAGE: 20 i koi ʻia ʻo R NA; N4-Benzoyl-2′-O-methoxyethyl-5′-O-dimethoxytriyl-5-
methylcytidine

Na Waiwai Hoao

Loaʻa nā waiwai
Māmā

Māmā

Waiwai Waiwai Kūlana Puna
Lae hehee 107-110 °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
Kapili Pili

olaola

Waiwai Waiwai Kūlana Puna
ʻO ke kumu bioconcentration 291 pH 1; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 644 pH 2; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 3690 pH 3; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 15600 pH 4; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 23700 pH 5; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 24800 pH 6; Maha: 25 °C (1) ACD

 

Waiwai Waiwai Kūlana Puna
ʻO ke kumu bioconcentration 23300 pH 7; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 14100 pH 8; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 3010 pH 9; Maha: 25 °C (1) ACD
ʻO ke kumu bioconcentration 558 pH 10; Maha: 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 569 pH 1; Maha: 25 °C (1) ACD
Koc 1260 pH 2; Maha: 25 °C (1) ACD
Koc 7210 pH 3; Maha: 25 °C (1) ACD
Koc 30400 pH 4; Maha: 25 °C (1) ACD
Koc 46300 pH 5; Maha: 25 °C (1) ACD
Koc 48500 pH 6; Maha: 25 °C (1) ACD
Koc 45500 pH 7; Maha: 25 °C (1) ACD
Koc 27500 pH 8; Maha: 25 °C (1) ACD
Koc 5890 pH 9; Maha: 25 °C (1) ACD
Koc 1090 pH 10; Maha: 25 °C (1) ACD
logD 4.16 pH 1; Maha: 25 °C (1) ACD
logD 4.50 pH 2; Maha: 25 °C (1) ACD
logD 5.26 pH 3; Maha: 25 °C (1) ACD
logD 5.88 pH 4; Maha: 25 °C (1) ACD
logD 6.07 pH 5; Maha: 25 °C (1) ACD
logD 6.09 pH 6; Maha: 25 °C (1) ACD
logD 6.06 pH 7; Maha: 25 °C (1) ACD
logD 5.84 pH 8; Maha: 25 °C (1) ACD
logD 5.17 pH 9; Maha: 25 °C (1) ACD
logD 4.44 pH 10; Maha: 25 °C (1) ACD
logP 6.093±0.720 Maha: 25 °C (1) ACD
Hoʻoheheʻe i loko o ka nui 1.3 x 10-4 g/L Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 0.011 g/L pH 1; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 5.0 x 10-3 g/L pH 2; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 8.7 x 10-4 g/L pH 3; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 2.1 x 10-4 g/L pH 4; Maha: 25 °C (1) ACD

 

Waiwai Waiwai Kūlana Puna
Ka hoʻoheheʻe nui 1.4 x 10-4 g/L pH 5; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 1.3 x 10-4 g/L pH 6; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 1.4 x 10-4 g/L pH 7; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 2.3 x 10-4 g/L pH 8; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 1.1 x 10-3 g/L pH 9; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 5.8 x 10-3 g/L pH 10; Maha: 25 °C (1) ACD
Ka hoʻoheheʻe nui 1.4 x 10-4 g/L Wai hoʻopaʻa ʻole pH 6.97; Maha: 25 °C (1) ACD
Molar Intrinsic Solubility 1.8 x 10-7 mol/L Maha: 25 °C (1) ACD
Molar Solubility 1.5 x 10-5 mol/L pH 1; Maha: 25 °C (1) ACD
Molar Solubility 6.9 x 10-6 mol/L pH 2; Maha: 25 °C (1) ACD
Molar Solubility 1.2 x 10-6 mol/L pH 3; Maha: 25 °C (1) ACD
Molar Solubility 2.9 x 10-7 mol/L pH 4; Maha: 25 °C (1) ACD
Molar Solubility 1.9 x 10-7 mol/L pH 5; Maha: 25 °C (1) ACD
Molar Solubility 1.8 x 10-7 mol/L pH 6; Maha: 25 °C (1) ACD
Molar Solubility 1.9 x 10-7 mol/L pH 7; Maha: 25 °C (1) ACD
Molar Solubility 3.2 x 10-7 mol/L pH 8; Maha: 25 °C (1) ACD
Molar Solubility 1.5 x 10-6 mol/L pH 9; Maha: 25 °C (1) ACD
Molar Solubility 8.0 x 10-6 mol/L pH 10; Maha: 25 °C (1) ACD
Molar Solubility 1.9 x 10-7 mol/L Wai hoʻopaʻa ʻole pH 6.97; Maha: 25 °C (1) ACD
Kaumaha Molecular 721.80    
pKa 8.60±0.40 ʻOi loa ka ʻakika: 25 °C (1) ACD
pKa 3.87±0.20 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 1.26±0.1 g/cm3 Maha: 20 °C; Paʻi: 760 Torr (1) ACD
Mola Volume 572.5±7.0 knm3/mol Maha: 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

 

Waiwai Waiwai Kūlana Puna
H Ka poe e ae 12   (1) ACD
H Kokua 2   (1) ACD
H Hāʻawi/Acceptor Sum 14   (1) ACD
logP 6.093±0.720 Maha: 25 °C (1) ACD
Kaumaha Molecular 721.80    

(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Kapili Pili

Waiwai Waiwai

Kūlana

Puna
Wahi Polar 137 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

Nā ʻŌlelo Hoʻopilikia GHS

Code ʻŌlelo Hazard Puna
H335 Hiki ke hoʻoulu i ka hanu European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha maʻamau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha koʻikoʻi.
H319 Hoʻopilikia koʻikoʻi ka maka European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha maʻamau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha koʻikoʻi.
H315 Hoʻopilikia i ka ʻili European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha maʻamau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha koʻikoʻi.

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