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

khoom

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

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Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

163878-63-5

H302

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 818.89 ib -
pKa (Predicted) 9.55 ± 0.10 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES

N#CCCOP(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 Lwm lub npe rau cov khoom no

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

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

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

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

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

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Hetero NMR

Huab Cua Huab Cua

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Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog

Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 348 pH 1;Kub: 25 ° C (1) ACD
Bioconcentration Factor 2810 ib pH 2;Kub: 25 ° C (1) ACD
Bioconcentration Factor 21 100 pH 3;Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 63100 pH 4;Kub: 25 ° C (1) ACD
Bioconcentration Factor 78800 ua pH 5;Kub: 25 ° C (1) ACD
Bioconcentration Factor 8 0800 pH 6;Kub: 25 ° C (1) ACD
Bioconcentration Factor 8 0800 pH 7;Kub: 25 ° C (1) ACD
Bioconcentration Factor 78800 ua pH 8;Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 63400 pH 9;Kub: 25 ° C (1) ACD
Bioconcentration Factor 21 800 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 487 ib pH 1;Kub: 25 ° C (1) ACD
Koc ib 3940 pH 2;Kub: 25 ° C (1) ACD
Koc 2 9600 pH 3;Kub: 25 ° C (1) ACD
Koc 8840 0 pH 4;Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 1.10 x 105 pH 5;Kub: 25 ° C (1) ACD
Koc 1.13 x 105 pH 6;Kub: 25 ° C (1) ACD
Koc 1.13 x 105 pH 7;Kub: 25 ° C (1) ACD
Koc 1.10 x 105 pH 8;Kub: 25 ° C (1) ACD
Koc 8 8800 pH 9;Kub: 25 ° C (1) ACD
Koc 3 0600 pH 10;Kub: 25 ° C (1) ACD
logD 4.39 ib pH 1;Kub: 25 ° C (1) ACD
logD 5.30 Nws pH 2;Kub: 25 ° C (1) ACD
logD 6.18 pH 3;Kub: 25 ° C (1) ACD
logD 6.65 ib pH 4;Kub: 25 ° C (1) ACD
logD 6.75 ib pH 5;Kub: 25 ° C (1) ACD
logD 6.76 ib pH 6;Kub: 25 ° C (1) ACD
logD 6.76 ib pH 7;Kub: 25 ° C (1) ACD
logD 6.75 ib pH 8;Kub: 25 ° C (1) ACD
logD 6.65 ib pH 9;Kub: 25 ° C (1) ACD
logD 6.19 ib pH 10;Kub: 25 ° C (1) ACD
logP 6.761 ± 0.669 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 2.0 x 10-4 g/L Kub: 25 ° C (1) ACD
Loj Solubility 0.046 g / L pH 1;Kub: 25 ° C (1) ACD
Loj Solubility 5.7 x 10-3 g / L pH 2;Kub: 25 ° C (1) ACD
Loj Solubility 7.6 x 10-4 g/L pH 3;Kub: 25 ° C (1) ACD
Loj Solubility 2.5 x 10-4 g / L pH 4;Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-4 g/L pH 5;Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-4 g/L pH 6;Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-4 g/L pH 7;Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-4 g/L pH 8;Kub: 25 ° C (1) ACD
Loj Solubility 2.5 x 10-4 g / L pH 9;Kub: 25 ° C (1) ACD
Loj Solubility 7.4 x 10-4 g / L pH 10;Kub: 25 ° C (1) ACD
Loj Solubility 2.0 x 10-4 g/L Unbuffered Dej pH 7.00;Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 2.4 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 5.6 x 10-5 mol / L pH 1;Kub: 25 ° C (1) ACD
Molar Solubility 7.0 x 10-6 mol / L pH 2;Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 9.3 x 10-7 mol / L pH 3;Kub: 25 ° C (1) ACD
Molar Solubility 3.1 x 10-7 mol / L pH 4;Kub: 25 ° C (1) ACD
Molar Solubility 2.5 x 10-7 mol / L pH 5;Kub: 25 ° C (1) ACD
Molar Solubility 2.4 x 10-7 mol / L pH 6;Kub: 25 ° C (1) ACD
Molar Solubility 2.4 x 10-7 mol / L pH 7;Kub: 25 ° C (1) ACD
Molar Solubility 2.5 x 10-7 mol / L pH 8;Kub: 25 ° C (1) ACD
Molar Solubility 3.1 x 10-7 mol / L pH 9;Kub: 25 ° C (1) ACD
Molar Solubility 9.0 x 10-7 mol / L pH 10;Kub: 25 ° C (1) ACD
Molar Solubility 2.4 x 10-7 mol / L Unbuffered Dej pH 7.00;Kub: 25 ° C (1) ACD
Molecular Luj 818.89 ib    
pKa 9.55 ± 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 21   (1) ACD
H Txais 14   (1) ACD
H Pub 1   (1) ACD
H Pub/Acceptor Sum 15   (1) ACD
logP 6.761 ± 0.669 Kub: 25 ° C (1) ACD
Molecular Luj 818.89 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 164 A2 (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 Hazard Statement Source
H302 Ua phem yog tias nqos European Chemical Agency (ECHA) Classification & Labelling

Cov Khoom Muag - Cov ntawv ceeb toom kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA)

Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws


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