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

Basic Information:

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Product Detail

Product Tags

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

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

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

Structure Related

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

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