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

khoom

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

Cov ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

110764-79-9

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

Cov khoom tseem ceeb ntawm lub cev Tus nqi   Qhov xwm txheej
Molecular Luj 760.81 ib   -
pKa (Predicted) 9.39 ± 0.10   Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES

N#CCOP(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 Lwm Lub Npe rau Cov Khoom no

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

Spectra muaj

Pawg

Huab Cua Huab Cua

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog

Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 254 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 2050 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 15400 Nws pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4 6000 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 57500 ua pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 8900 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 8900 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 5 6800 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4 2300 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 12200 Nws pH 10; Kub: 25 ° C (1) ACD

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

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 389 ib pH 1; Kub: 25 ° C (1) ACD
Koc 3 140 pH 2; Kub: 25 ° C (1) ACD
Koc 23 600 pH 3; Kub: 25 ° C (1) ACD
Koc 7 0500 pH 4; Kub: 25 ° C (1) ACD
Koc 8810 0 pH 5; Kub: 25 ° C (1) ACD
Koc 9 0300 pH 6; Kub: 25 ° C (1) ACD
Koc 9 0200 pH 7; Kub: 25 ° C (1) ACD
Koc 8 7100 pH 8; Kub: 25 ° C (1) ACD
Koc 6 4800 pH 9; Kub: 25 ° C (1) ACD
Koc 18700 Nws pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logD 4.21 pH 1; Kub: 25 ° C (1) ACD
logD 5.12 pH 2; Kub: 25 ° C (1) ACD
logD 6.00 Nws pH 3; Kub: 25 ° C (1) ACD
logD 6.47 ib pH 4; Kub: 25 ° C (1) ACD
logD 6.57 ib pH 5; Kub: 25 ° C (1) ACD
logD 6.58 ib pH 6; Kub: 25 ° C (1) ACD
logD 6.58 ib pH 7; Kub: 25 ° C (1) ACD
logD 6.56 ib pH 8; Kub: 25 ° C (1) ACD
logD 6.44 ib pH 9; Kub: 25 ° C (1) ACD
logD 5.90 ib pH 10; Kub: 25 ° C (1) ACD
logP 6.581 ± 0.646 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 8.4 x 10-5 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.019 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 2.4 x 10-3 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 3.1 x 10-4 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1.1 x 10-4 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 8.4 x 10-5 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 8.4 x 10-5 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 8.4 x 10-5 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 8.4 x 10-5 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.1 x 10-4 g/L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 4.0 x 10-4 g/L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 8.4 x 10-5 g / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.1 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 2.5 x 10-5 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 3.1 x 10-6 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 4.1 x 10-7 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 1.5 x 10-7 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 5.2 x 10-7 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-7 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 760.81 ib    
pKa 9.39 ± 0.10 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.45 ± 0.70 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD

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

Lipinski

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 18   (1) ACD
H Txais 13   (1) ACD
H Pub 1   (1) ACD
H Pub/Acceptor Sum 14   (1) ACD
logP 6.581 ± 0.646 Kub: 25 ° C (1) ACD
Molecular Luj 760.81 ib    

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

Cov qauv ntsig txog

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 155A 2 (1) ACD

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

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

Code Nqe Lus Tshaj Tawm Txog Hazard Qhov chaw
H335 Tej zaum yuav ua rau ua pa ua pa Kws muaj txuj Curated
H331 Toxic yog nqus tau Kws muaj txuj Curated
H319 Ua rau mob qhov muag loj Kws muaj txuj Curated
H315 Ua rau tawv nqaij khaus Kws muaj txuj Curated

 

Code Nqe Lus Tshaj Tawm Txog Hazard Qhov chaw
H311 Toxic nyob rau hauv kev sib cuag nrog daim tawv nqaij Kws muaj txuj Curated
H301 + H311 + H331 Toxic yog nqos, sib cuag nrog daim tawv nqaij los yog nqus tau pa Kws muaj txuj Curated
H301 Toxic yog nqos Kws muaj txuj Curated

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