C40H49N4O9P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl N, N-bis(1-methylethyl) phosphoramidite] (ACI)

product

C40H49N4O9P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl N, N-bis(1-methylethyl) phosphoramidite] (ACI)

Basic notitia:


Product Detail

Product Tags

Substantia Detail

CAS Subcriptio Number

110764-79-9

O,

Key Physical Properties Precium   Conditio
M. Pondus 760.81   -
pKa (Predicta) 9.39±0.10   Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI SMILES

N#CCCOP(OC1C(OC(N2C=CC(=O)NC2=O)C1OC)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](OC)[C@@ H](O1)N2C(=O)NC(O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC =C5

InChI'

InChI= 1S/C40H49N4O9P/c1-27(2)44(28(3)4)54(51-25-11-23-41)53-36-34(52-38(37(36)49-7) 43-24-22-35(45)42-39(43)46)26-50-40(29-1 2-9-8-10-13-29,30-14-18-32(47-5 )19-15-30)31-16-20-33(48-6)21-17-31/h8-10,12-22,24,27-28,34,36-38H,11,25-26H2 ,1-7H3;

(H,42,45,46)/t34-,36-,37-,38-,54?/m1/s1

InChI Key

UVUOJOLPNDCIHL-XKZJCBTISA-N

1 Alii nomen huic substantiae

Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramidite] (9CI)

Spectra praesto

Mass

Praedicta Properties

Properties praesto
Biological
Chemical
Lipinski
Structure Related

Biological

Property Precium Conditio Source
Bioconcentration Factor 254 pH 1;Temp: 25 °C (1) ACD
Bioconcentration Factor 2050 pH 2;Temp: 25 °C (1) ACD
Bioconcentration Factor 15400 pH 3;Temp: 25 °C (1) ACD
Bioconcentration Factor 46000 pH 4;Temp: 25 °C (1) ACD
Bioconcentration Factor 57500 pH 5;Temp: 25 °C (1) ACD
Bioconcentration Factor 58900 pH 6;Temp: 25 °C (1) ACD
Bioconcentration Factor 58900 pH 7;Temp: 25 °C (1) ACD
Bioconcentration Factor 56800 pH 8;Temp: 25 °C (1) ACD
Bioconcentration Factor 42300 pH 9;Temp: 25 °C (1) ACD
Bioconcentration Factor 12200 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 389 pH 1;Temp: 25 °C (1) ACD
Koc 3140 pH 2;Temp: 25 °C (1) ACD
Koc 23600 pH 3;Temp: 25 °C (1) ACD
Koc 70500 pH 4;Temp: 25 °C (1) ACD
Koc 88100 pH 5;Temp: 25 °C (1) ACD
Koc 90300 pH 6;Temp: 25 °C (1) ACD
Koc 90200 pH 7;Temp: 25 °C (1) ACD
Koc 87100 pH 8;Temp: 25 °C (1) ACD
Koc 64800 pH 9;Temp: 25 °C (1) ACD
Koc 18700 pH 10;Temp: 25 °C (1) ACD

 

Property Precium Conditio Source
logD 4.21 pH 1;Temp: 25 °C (1) ACD
logD 5.12 pH 2;Temp: 25 °C (1) ACD
logD 6.00 pH 3;Temp: 25 °C (1) ACD
logD 6.47 pH 4;Temp: 25 °C (1) ACD
logD 6.57 pH 5;Temp: 25 °C (1) ACD
logD 6.58 pH 6;Temp: 25 °C (1) ACD
logD 6.58 pH 7;Temp: 25 °C (1) ACD
logD 6.56 pH 8;Temp: 25 °C (1) ACD
logD 6.44 pH 9;Temp: 25 °C (1) ACD
logD 5.90 pH 10;Temp: 25 °C (1) ACD
logP 6.581±0.646 Temp: 25 °C (1) ACD
Missa Solubilitas intrinseca 8.4 x 10-5 g/L Temp: 25 °C (1) ACD
Missa Solubilitas 0.019 g/L pH 1;Temp: 25 °C (1) ACD
Missa Solubilitas 2.4 x 10-3 g/L pH 2;Temp: 25 °C (1) ACD
Missa Solubilitas 3.1 x 10-4 g/L pH 3;Temp: 25 °C (1) ACD
Missa Solubilitas 1.1 x 10-4 g/L pH 4;Temp: 25 °C (1) ACD
Missa Solubilitas 8.4 x 10-5 g/L pH 5;Temp: 25 °C (1) ACD
Missa Solubilitas 8.4 x 10-5 g/L pH 6;Temp: 25 °C (1) ACD
Missa Solubilitas 8.4 x 10-5 g/L pH 7;Temp: 25 °C (1) ACD
Missa Solubilitas 8.4 x 10-5 g/L pH 8;Temp: 25 °C (1) ACD
Missa Solubilitas 1.1 x 10-4 g/L pH 9;Temp: 25 °C (1) ACD
Missa Solubilitas 4.0 x 10-4 g/L pH 10;Temp: 25 °C (1) ACD
Missa Solubilitas 8.4 x 10-5 g/L Aquam gratuitam pH 7.00;Temp: 25 °C (1) ACD
Molares Intrinsicas Solubility 1.1 x 10-7 mol/L Temp: 25 °C (1) ACD
Molares Solubility 2.5 x 10-5 mol/L pH 1;Temp: 25 °C (1) ACD
Molares Solubility 3.1 x 10-6 mol/L pH 2;Temp: 25 °C (1) ACD
Molares Solubility 4.1 x 10-7 mol/L pH 3;Temp: 25 °C (1) ACD
Molares Solubility 1.4 x 10-7 mol/L pH 4;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-7 mol/L pH 5;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-7 mol/L pH 6;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-7 mol/L pH 7;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-7 mol/L pH 8;Temp: 25 °C (1) ACD

 

Property Precium Conditio Source
Molares Solubility 1.5 x 10-7 mol/L pH 9;Temp: 25 °C (1) ACD
Molares Solubility 5.2 x 10-7 mol/L pH 10;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-7 mol/L Aquam gratuitam pH 7.00;Temp: 25 °C (1) ACD
M. Pondus 760.81    
pKa 9.39±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 18   (1) ACD
H. Acceptores 13   (1) ACD
H Donors 1   (1) ACD
H Donor/Acceptor Sum 14   (1) ACD
logP 6.581±0.646 Temp: 25 °C (1) ACD
M. Pondus 760.81    

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

Structure Related

Property Precium Conditio Source
Superficies Polar Area 155 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 Aleam Statement Source
H335 Sit irritatio respiratorii faciam Peritus Curated
H331 Toxicus haustus Peritus Curated
H319 Causa gravis oculi irritatio Peritus Curated
H315 Causa cutis irritationem Peritus Curated

 

Code Aleam Statement Source
H311 Toxicus in contactu cum pelle Peritus Curated
H301+H311+H331 Toxicus absorptus, in contactu cum cute vel attracto Peritus Curated
H301 Toxicus absorptus Peritus Curated

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