Home Categories Send inquiry

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

Substance Detail

CAS Registry Number

110764-79-9

H335, H331, H319, H315, H311, H301+H311+H331, H301

Key Physical Properties Value   Condition
Molecular Weight 760.81   -
pKa (Predicted) 9.39±0.10   Most Acidic Temp: 25 °C

Other Names and Identifiers

Canonical 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 Other Name for this Substance

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

Spectra available

Mass

Predicted Properties

Properties available
Biological
Chemical
Lipinski
Structure Related

Biological

Property Value Condition 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) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Property Value Condition 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 Value Condition 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
Mass Intrinsic Solubility 8.4 x 10-5 g/L Temp: 25 °C (1) ACD
Mass Solubility 0.019 g/L pH 1; Temp: 25 °C (1) ACD
Mass Solubility 2.4 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Mass Solubility 3.1 x 10-4 g/L pH 3; Temp: 25 °C (1) ACD
Mass Solubility 1.1 x 10-4 g/L pH 4; Temp: 25 °C (1) ACD
Mass Solubility 8.4 x 10-5 g/L pH 5; Temp: 25 °C (1) ACD
Mass Solubility 8.4 x 10-5 g/L pH 6; Temp: 25 °C (1) ACD
Mass Solubility 8.4 x 10-5 g/L pH 7; Temp: 25 °C (1) ACD
Mass Solubility 8.4 x 10-5 g/L pH 8; Temp: 25 °C (1) ACD
Mass Solubility 1.1 x 10-4 g/L pH 9; Temp: 25 °C (1) ACD
Mass Solubility 4.0 x 10-4 g/L pH 10; Temp: 25 °C (1) ACD
Mass Solubility 8.4 x 10-5 g/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molar Intrinsic Solubility 1.1 x 10-7  mol/L Temp: 25 °C (1) ACD
Molar Solubility 2.5 x 10-5  mol/L pH 1; Temp: 25 °C (1) ACD
Molar Solubility 3.1 x 10-6  mol/L pH 2; Temp: 25 °C (1) ACD
Molar Solubility 4.1 x 10-7  mol/L pH 3; Temp: 25 °C (1) ACD
Molar Solubility 1.4 x 10-7  mol/L pH 4; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-7  mol/L pH 5; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-7  mol/L pH 6; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-7  mol/L pH 7; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-7  mol/L pH 8; Temp: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 1.5 x 10-7  mol/L pH 9; Temp: 25 °C (1) ACD
Molar Solubility 5.2 x 10-7  mol/L pH 10; Temp: 25 °C (1) ACD
Molar Solubility 1.1 x 10-7  mol/L Unbuffered Water pH 7.00; Temp: 25 °C (1) ACD
Molecular Weight 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) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Value Condition Source
Freely Rotatable Bonds 18   (1) ACD
H Acceptors 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
Molecular Weight 760.81    

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Structure Related

Property Value Condition                                              Source
Polar Surface Area 155 A2 (1) ACD

(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra available
1 H NMR
13 C NMR

GHS Hazard Statements

Code Hazard Statement Source
H335 May cause respiratory irritation Expert Curated
H331 Toxic if inhaled Expert Curated
H319 Causes serious eye irritation Expert Curated
H315 Causes skin irritation Expert Curated

 

Code Hazard Statement Source
H311 Toxic in contact with skin Expert Curated
H301+H311+H331 Toxic if swallowed, in contact with skin or of inhaled Expert Curated
H301 Toxic if swallowed Expert Curated

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