C43H55N4O10P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methox yethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis(1- phosphor amidite] (ACI)

product

C43H55N4O10P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methox yethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis(1- phosphor amidite] (ACI)

Basic Information:


Product Detail

Product Tags

Substantia Detail

CAS Subcriptio Number

163878-63-5

H302

Key Physical Properties Precium Conditio
M. Pondus 818.89 -
pKa (Predicta) 9.55±0.10 Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI SMILES

N#CCCOP(OC1C(OC(N2C=C(C(=O)NC2=O)C)C1OCCOC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5= CC=C(OC)C=C5)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)NC(O)C(C)=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5= CC=CC=C5

InChI'

InChI= 1S/C43H55N4O10P/c1-29(2)47(30(3)4)58(55-24-12-23-44)57-38-37(56-41(39(38)53-26- 25-50-6)46-27-31(5)40(48)45-42(46)49)2 8-54-43(32-13-10-9-11-14-32,33-15-19-35(51-7)20-16-33)34-17-21-36(52-8) 22-18-34/h9-11,13-22,27,29-30,37-39,41H,12,24-26,28H2, 1-8H3,(H,45,48,49)/t37- 38-,39-,41-,58?/m1/s1

InChI Key

YFRRKZDUDXHJNC-KZQAAKLLSA-N

17 Alia nomina huic substantiae

Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphori

amidite] (9CI); 10: PN: US20030212017 PAGE: 18 petita RNA; 11: PN: US20030211606 PAGE: 18 petita RNA; 13: PN: US20040

005569 PAGE: 21 petita RNA; 13: PN: US20040006030 PAGE: 22 petita RNA; 13: PN: US20040014048 PAGE: 19 petita RNA; 13: PN: US20040014049 PAGE: 19 petita RNA; 14: PN: US20030198965 PAGE: 19 petita RNA; 14: PN: US20040005565 PAGE: 17- 22 petita RNA; 14: PN: US20040005570 PAGE: 19 petita RNA; 14: PN: US20040014047 PAGE: 19 petita RNA; 14: PN: US20040

014699 PAGE: 19 petita RNA; 15: PN: US20040014050 PAGE: 19 petita RNA; 15: PN: US20040014051 PAGE: 21 petita RNA; 15:

PN: WO03106645 PAGE: 69 petita RNA; 16: PN: US20040006029 PAGE: 22 petita RNA; 87: PN: US20040005707 PAGE: 19 petita RNA

Spectra Experimentalis

Spectra praesto
1 H NMR
13 C NMR
Hetero NMR

Praedicta Properties

Properties praesto
Biological
Chemical
Lipinski
Structure Related

Biological

Property Precium Conditio Source
Bioconcentration Factor 348 pH 1; Temp: 25 °C (1) ACD
Bioconcentration Factor 2810 pH 2; Temp: 25 °C (1) ACD
Bioconcentration Factor 21100 pH 3; Temp: 25 °C (1) ACD
Bioconcentration Factor 63100 pH 4; Temp: 25 °C (1) ACD
Bioconcentration Factor 78800 pH 5; Temp: 25 °C (1) ACD
Bioconcentration Factor 80800 pH 6; Temp: 25 °C (1) ACD
Bioconcentration Factor 80800 pH 7; Temp: 25 °C (1) ACD
Bioconcentration Factor 78800 pH 8; Temp: 25 °C (1) ACD
Bioconcentration Factor 63400 pH 9; Temp: 25 °C (1) ACD
Bioconcentration Factor 21800 pH 10; Temp: 25 °C (1) ACD

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Property Precium Conditio Source
Koc 487 pH 1; Temp: 25 °C (1) ACD
Koc 3940 pH 2; Temp: 25 °C (1) ACD
Koc 29600 pH 3; Temp: 25 °C (1) ACD
Koc 88400 pH 4; Temp: 25 °C (1) ACD

 

Property Precium Conditio Source
Koc 1.10 x 105 pH 5; Temp: 25 °C (1) ACD
Koc 1.13 x 105 pH 6; Temp: 25 °C (1) ACD
Koc 1.13 x 105 pH 7; Temp: 25 °C (1) ACD
Koc 1.10 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 88800 pH 9; Temp: 25 °C (1) ACD
Koc 30600 pH 10; Temp: 25 °C (1) ACD
logD 4.39 pH 1; Temp: 25 °C (1) ACD
logD 5.30 pH 2; Temp: 25 °C (1) ACD
logD 6.18 pH 3; Temp: 25 °C (1) ACD
logD 6.65 pH 4; Temp: 25 °C (1) ACD
logD 6.75 pH 5; Temp: 25 °C (1) ACD
logD 6.76 pH 6; Temp: 25 °C (1) ACD
logD 6.76 pH 7; Temp: 25 °C (1) ACD
logD 6.75 pH 8; Temp: 25 °C (1) ACD
logD 6.65 pH 9; Temp: 25 °C (1) ACD
logD 6.19 pH 10; Temp: 25 °C (1) ACD
logP 6.761±0.669 Temp: 25 °C (1) ACD
Missa Solubilitas intrinseca 2.0 x 10-4 g/L Temp: 25 °C (1) ACD
Missa Solubilitas 0.041 g/L pH 1; Temp: 25 °C (1) ACD
Missa Solubilitas 5.7 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Missa Solubilitas 7.6 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Missa Solubilitas 2.5 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Missa Solubilitas 2.0 x 10-4 g/L pH 5; Temp: 25 °C (1) ACD
Missa Solubilitas 2.0 x 10-4 g/L pH 6; Temp: 25 °C (1) ACD
Missa Solubilitas 2.0 x 10-4 g/L pH 7; Temp: 25 °C (1) ACD
Missa Solubilitas 2.0 x 10-4 g/L pH 8; Temp: 25 °C (1) ACD
Missa Solubilitas 2.5 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Missa Solubilitas 7.4 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Missa Solubilitas 2.0 x 10-4 g/L Aquam gratuitam pH 7.00; Temp: 25 °C (1) ACD
Molares Intrinsicas Solubility 2.4 x 10-7 mol/L Temp: 25 °C (1) ACD
Molares Solubility 5.6 x 10-5 mol/L pH 1; Temp: 25 °C (1) ACD
Molares Solubility 7.0 x 10-6 mol/L pH 2; Temp: 25 °C (1) ACD

 

Property Precium Conditio Source
Molares Solubility 9.3 x 10-7 mol/L pH 3; Temp: 25 °C (1) ACD
Molares Solubility 3.1 x 10-7 mol/L pH 4; Temp: 25 °C (1) ACD
Molares Solubility 2.5 x 10-7 mol/L pH 5; Temp: 25 °C (1) ACD
Molares Solubility 2.4 x 10-7 mol/L pH 6; Temp: 25 °C (1) ACD
Molares Solubility 2.4 x 10-7 mol/L pH 7; Temp: 25 °C (1) ACD
Molares Solubility 2.5 x 10-7 mol/L pH 8; Temp: 25 °C (1) ACD
Molares Solubility 3.1 x 10-7 mol/L pH 9; Temp: 25 °C (1) ACD
Molares Solubility 9.0 x 10-7 mol/L pH 10; Temp: 25 °C (1) ACD
Molares Solubility 2.4 x 10-7 mol/L Aquam gratuitam pH 7.00; Temp: 25 °C (1) ACD
M. Pondus 818.89    
pKa 9.55±0.10 Most acidic Temp: 25 °C (1) ACD
pKa 3.45±0.70 Most Basic Temp: 25 °C (1) ACD

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Precium Conditio Source
Sponte rotatable vincula 21   (1) ACD
H. Acceptores 14   (1) ACD
H Donors 1   (1) ACD
H Donor/Acceptor Sum 15   (1) ACD
logP 6.761±0.669 Temp: 25 °C (1) ACD
M. Pondus 818.89    

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Structure Related

Property Precium Conditio Source
Superficies Polar Area 164 A2 (1) ACD

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Praedicta Spectra

Spectra praesto
1 H NMR
13 C NMR

GHS Hazard Statements

Code Hazard Statement Source
H302 noxia absorptus Europaeae Chemical Agency (ECHA) Classification & Labelling

Inventarium - notificatum classificationem et pter - notificationes frequentissimas, Europaeae chemicae Agency (ECHA)

Classification & Labelling Inventarium - Notified classificationem ac labella - gravissima notificationes


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