C45H56N7O9P Guanosine, 5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramide] (ACI)

khoom

C45H56N7O9P Guanosine, 5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramide] (ACI)

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Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

150780-67-9

H303

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 869.94 ib -
pKa (Predicted) 9.16 ± 0.20 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

N#CCOP(OC1C(OC(N2C=NC=3C(=O)N=C(NC(=O)C(C)C)C)NC32)C1OC)COC(C=4C=CC=CC4)(C5=CC) =C(OC)C=C5)C6=CC=C(OC)C=C6)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)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)) C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6

InChI

InChI = 1S/C45H56N7O9P/c1-28(2)41(53)49-44-48-40-37(42(54)50-44)47-27-51(40)43-39(57-9) 38(61-62(59-25-13-24-) XYOO

46) 52(29(3)4)30(5)6)36(60-43)26-58-45(31-14-11-10-12-15-31,32-1) 6-20-34(55-7)21-17-32)33-18-22-35(56-8)23-19-33/h10-12,14-23,27/h10-12,14-23,27 -30,36,38-39,43H,13,25-26H2,1-9H3,(H2,48,49,50,53,54) /t36-,38-,39-,43-,62? m1/s1

InChI Key

IRRDHRZUOZNWDJ-MLLDKZSOSA-N

1 Lwm Lub Npe rau Cov Khoom no

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

Kev sim Spectra

Spectra muaj
13 C NMR
Hetero NMR

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 183 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3890 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3 5500 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.08 x 105 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.36 x 105 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.39 x 105 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.38 x 105 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.24 x 105 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 63600 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 11900 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 220 pH 1; Kub: 25 ° C (1) ACD
Koc ib 4680 pH 2; Kub: 25 ° C (1) ACD
Koc 4 2600 pH 3; Kub: 25 ° C (1) ACD
Koc 1.30 x 105 pH 4; Kub: 25 ° C (1) ACD
Koc 1.63 x 105 pH 5; Kub: 25 ° C (1) ACD
Koc 1.67 x 105 pH 6; Kub: 25 ° C (1) ACD
Koc 1.65 x 105 hli pH 7; Kub: 25 ° C (1) ACD
Koc 1.49 x 105 pH 8; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 7 6400 pH 9; Kub: 25 ° C (1) ACD
Koc 14200 ib pH 10; Kub: 25 ° C (1) ACD
logD 4.19 ib pH 1; Kub: 25 ° C (1) ACD
logD 5.52 ib pH 2; Kub: 25 ° C (1) ACD
logD 6.48 ib pH 3; Kub: 25 ° C (1) ACD
logD 6.96 ib pH 4; Kub: 25 ° C (1) ACD
logD 7.06 ib pH 5; Kub: 25 ° C (1) ACD
logD 7.07 ib pH 6; Kub: 25 ° C (1) ACD
logD 7.07 ib pH 7; Kub: 25 ° C (1) ACD
logD 7.02 ib pH 8; Kub: 25 ° C (1) ACD
logD 6.73 ib pH 9; Kub: 25 ° C (1) ACD
logD 6.00 Nws pH 10; Kub: 25 ° C (1) ACD
logP 7.072 ± 0.721 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.2 x 10-4 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.096 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 4.3 x 10-3 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 4.8 x 10-4 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1.6 x 10-4 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-4 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-4 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-4 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-4 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 2.7 x 10-4 g/L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-3 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-4 g / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.4 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-4 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 5.0 x 10-6 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 5.5 x 10-7 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 1.4 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 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 1.6 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.4 x 10-7 mol / L Unbuffered Dej pH 7.00; Kub: 25 ° C (1) ACD
Molecular Luj 869.94 ib    
pKa 9.16 ± 0.20 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 19   (1) ACD
H Txais 16   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 18   (1) ACD
logP 7.072 ± 0.721 Kub: 25 ° C (1) ACD
Molecular Luj 869.94 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 194 A 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 piav txog kev puas tsuaj Qhov chaw
H303 Tej zaum yuav muaj teeb meem yog tias nqos tau Kws muaj txuj Curated

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