C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidi] (ACI)

oloa

C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidi] (ACI)

Fa'amatalaga Autu:


Fa'amatalaga Oloa

Faailoga o oloa

Auiliiliga Mea

Numera Resitala CAS

163759-94-2

Meatotino Faaletino Autu Taua Tulaga
Molecular Weight 922.01 -
pKa (vala'aina) 8.59±0.40 Le Tele o le Asi Sua: 25 °C

Isi Igoa ma Fa'ailoaga

ATA'ITA'I Canonical

N#CCCOP(OC1C(OC(N2C=C(C(= NC2=O))NC(=O)C=3C=CC=CC3)C)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC =C(OC)C=C5)C6=CC=C(OC)C=C 6)N(C(C)C)C(C)C

Isomeric SMILES

C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@ H](O1)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/C50H60N5O10P/c1-34(2)55(35(3)4)66(63-29-15-28-51)65-44-43(33-62-50(38-18-13-10- 14-19-38,39-20-24-41(59-7)25-21-39 )40-22-26-42(60-8)27-23-40)64-48(45(44)61-31-30-58-6)54-32-36(5). )46(53-49(54)57)52-47(56)37-16-11-9-12-17-37/h9-14,16-27,32,34- 35,43-45,48H,15,29-31,33H2,1-8H3,(H,52,53,56,57)/t43-,44-,45-,48-,66?/m1/s1

InChI Ki

FLIGVMLIIDVDSN-GICDFOIUSA-N

26 Isi Igoa mo lea mea

Cytidine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramidi] (9CI); 12: PN: WO03084478 ITULAU: 57 fai mai DNA; 14: PN: US20030170636 ITULAU: 17 fai mai DNA; 15: PN: U

S20030211606 ITULAU: 19 fai mai DNA; 15: PN: US20030212017 ITULAU: 19 fai mai DNA; 16: PN: US20040005569 ITULAU: 22 fai mai DNA; 17: PN: US20040006030 ITULAU: 23 fai mai DNA; 17: PN: US20040014049 ITULAU: 20 fai mai DNA; 18: PN: US20040014047 PAG E: 20 fai mai DNA; 18: PN: US20040014048 ITULAU: 20 fai mai DNA; 18: PN: US20040014050 ITULAU: 20 fai mai DNA; 19: PN: U

S20030171313 ITULAU: 9 fai mai DNA; 19: PN: US20030198965 ITULAU: 20 fai mai DNA; 19: PN: US20040005565 ITULAU: 17- 22 fai mai DNA; 19: PN: US20040005570 ITULAU: 20 fai mai DNA; 19: PN: US20040014051 ITULAU: 22 fai mai DNA; 20: PN: US20040014699 PAG

E: 20 fai mai DNA; 21: PN: US20040006029 ITULAU: 23 fai mai DNA; 21: PN: WO03106645 ITULAU: 72 fai mai DNA; 61: PN: US20030

166592 ITULAU: 15 fai mai DNA; 7: PN: WO2005006958 ITULAU: 62 fai mai DNA; 84: PN: US20040171566 ITULAU: 18 fai mai DNA; 92:

PN: US20040005707 ITULAU: 20 fai mai DNA; 9: PN: WO2005007825 ITULAU: 62 fai mai DNA;N4-benzoyl-2′ -O-methoxyethyl-5-O- dimethoxytrityl-5-methylcytidine-3′ -phosphoramidite;N4-benzoyl-2′ -O-methoxyethyl-5′ -O-dimethoxytrityl-5-methylcytidine-3′ - amidite

Fa'ata'ita'iga Spectra

Spectra avanoa
13 C NMR
Hetero NMR

Meatotino Va'ai

Meatotino avanoa
Biological
Kemisi
Lipinski
Fauga Faatatau

Biological

Meatotino Taua Tulaga Punavai
Bioconcentration Factor 171 pH 1; Maalili: 25 °C (1) ACD
Bioconcentration Factor 1250 pH 2; Maalili: 25 °C (1) ACD
Bioconcentration Factor 47600 pH 3; Maalili: 25 °C (1) ACD
Bioconcentration Factor 6.44 x 105 pH 4; Maalili: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 5; Maalili: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 6; Maalili: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 7; Maalili: 25 °C (1) ACD
Bioconcentration Factor 7.79 x 105 pH 8; Maalili: 25 °C (1) ACD
Bioconcentration Factor 1.63 x 105 pH 9; Maalili: 25 °C (1) ACD
Bioconcentration Factor 30800 pH 10; Maalili: 25 °C (1) ACD

(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)

Kemisi

Meatotino Taua Tulaga Punavai
Koc 106 pH 1; Maalili: 25 °C (1) ACD
Koc 773 pH 2; Maalili: 25 °C (1) ACD
Koc 29500 pH 3; Maalili: 25 °C (1) ACD

 

Meatotino Taua Tulaga Punavai
Koc 3.99 x 105 pH 4; Maalili: 25 °C (1) ACD
Koc 8.02 x 105 pH 5; Maalili: 25 °C (1) ACD
Koc 8.70 x 105 pH 6; Maalili: 25 °C (1) ACD
Koc 8.16 x 105 pH 7; Maalili: 25 °C (1) ACD
Koc 4.83 x 105 pH 8; Maalili: 25 °C (1) ACD
Koc 1.01 x 105 pH 9; Maalili: 25 °C (1) ACD
Koc 19100 pH 10; Maalili: 25 °C (1) ACD
ogalaauD 4.48 pH 1; Maalili: 25 °C (1) ACD
ogalaauD 5.34 pH 2; Maalili: 25 °C (1) ACD
ogalaauD 6.92 pH 3; Maalili: 25 °C (1) ACD
ogalaauD 8.06 pH 4; Maalili: 25 °C (1) ACD
ogalaauD 8.36 pH 5; Maalili: 25 °C (1) ACD
ogalaauD 8.39 pH 6; Maalili: 25 °C (1) ACD
ogalaauD 8.37 pH 7; Maalili: 25 °C (1) ACD
ogalaauD 8.14 pH 8; Maalili: 25 °C (1) ACD
ogalaauD 7.46 pH 9; Maalili: 25 °C (1) ACD
ogalaauD 6.73 pH 10; Maalili: 25 °C (1) ACD
logP 8.401±0.723 Maalili: 25 °C (1) ACD
Mass Intrinsic Solubility 1.4 x 10-4 g/L Maalili: 25 °C (1) ACD
Mass Solubility 1.1 g/L pH 1; Maalili: 25 °C (1) ACD
Mass Solubility 0.16 g/L pH 2; Maalili: 25 °C (1) ACD
Mass Solubility 4.1 x 10-3 g/L pH 3; Maalili: 25 °C (1) ACD
Mass Solubility 3.0 x 10-4 g/L pH 4; Maalili: 25 °C (1) ACD
Mass Solubility 1.5 x 10-4 g/L pH 5; Maalili: 25 °C (1) ACD
Mass Solubility 1.4 x 10-4 g/L pH 6; Maalili: 25 °C (1) ACD
Mass Solubility 1.5 x 10-4 g/L pH 7; Maalili: 25 °C (1) ACD
Mass Solubility 2.5 x 10-4 g/L pH 8; Maalili: 25 °C (1) ACD
Mass Solubility 1.2 x 10-3 g/L pH 9; Maalili: 25 °C (1) ACD
Mass Solubility 6.3 x 10-3 g/L pH 10; Maalili: 25 °C (1) ACD
Mass Solubility 1.5 x 10-4 g/L Suavai e le fa'asaoina pH 6.97; Maalili: 25 °C (1) ACD
Molar Intrinsic Solubility 1.5 x 10-7 mol/L Maalili: 25 °C (1) ACD
Molar Solubility 1.2 x 10-3 mol/L pH 1; Maalili: 25 °C (1) ACD

 

Meatotino Taua Tulaga Punavai
Molar Solubility 1.7 x 10-4 mol/L pH 2; Maalili: 25 °C (1) ACD
Molar Solubility 4.4 x 10-6 mol/L pH 3; Maalili: 25 °C (1) ACD
Molar Solubility 3.2 x 10-7 mol/L pH 4; Maalili: 25 °C (1) ACD
Molar Solubility 1.6 x 10-7 mol/L pH 5; Maalili: 25 °C (1) ACD
Molar Solubility 1.5 x 10-7 mol/L pH 6; Maalili: 25 °C (1) ACD
Molar Solubility 1.6 x 10-7 mol/L pH 7; Maalili: 25 °C (1) ACD
Molar Solubility 2.7 x 10-7 mol/L pH 8; Maalili: 25 °C (1) ACD
Molar Solubility 1.3 x 10-6 mol/L pH 9; Maalili: 25 °C (1) ACD
Molar Solubility 6.8 x 10-6 mol/L pH 10; Maalili: 25 °C (1) ACD
Molar Solubility 1.6 x 10-7 mol/L Suavai e le fa'asaoina pH 6.97; Maalili: 25 °C (1) ACD
Molecular Weight 922.01    
pKa 8.59±0.40 Le Tele o le Asi Sua: 25 °C (1) ACD
pKa 3.87±0.20 Tele Su'esu'ega Autu: 25 °C (1) ACD

(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Meatotino Taua Tulaga Punavai
Noanoaga e mafai ona fesuia'i saoloto 22 (1) ACD
H Tagata talia 15 (1) ACD
H Donors 1 (1) ACD
H Fa'ameaalofa/Tagata Talia 16 (1) ACD
logP 8.401±0.723 Maalili: 25 °C (1) ACD
Molecular Weight 922.01

(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)

Fauga Faatatau

Meatotino Taua Tulaga Punavai
Polar Surface Area 176 A2 (1) ACD

(1) Fa'atatau i le fa'aaogaina o le Atina'eina o Kemisi Maualuga (ACD/Labs) Polokalama V11.02 (© 1994-2023 ACD/Labs)

Va'aiga Spectra

Spectra avanoa
1 H NMR
13 C NMR


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