C34H39N3O8 Cytidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)

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C34H39N3O8 Cytidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)

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Product Detail

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Molecular Luj 617.69 ib -
Boiling Point (Predicted) 762.6 ± 70.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.27 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 13.31 ± 0.70 Nws Feem ntau acidic kub: 25 ° C

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Canonical SMILES O=C1N=C(N)C(=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5) C(O)C2OCCOC)C
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(N)C(C)=C2 )(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI = 1S/C34H39N3O8/c1-22-20-37(33(39)36-31(22)35)32-30(43-19-18-40-2)29(38)28(45-32) 21-44-34(23-8-6-5-7-9-23,24-10-14-26(4 1-3)15-11-24) 25-12-16-27(42-4)(42-4) 17-13-25/h5-17,20,28-30,32,38H,18-19,21H2,1-4H3,(H2,35,36,39)/t28-,29-,30-, 32-/m1/s1
InChI Key
LYKTVJJXZQTNPK-PBAMLIMUSA-N
24 Lwm Lub Npe rau Cov Khoom no
5'-O-[Bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)-5-methylcytidine (ACI); 11: PN: US20030170636 PAGE: 17 thov RNA; 12: PN: US20030211606 PAGE: 18 thov R NA; 12: PN: US20030212017 PAGE: 19 thov R NA; 14: PN: US20040005569 PAG E: 21 claimed R NA; 15: PN: US20040005565 PAGE: 17- 22 thov RNA; 15: PN: US20040005570 PAGE: 19 thov R NA; 15: PN: U S20040006030 PAGE: 22 thov R NA; 15: PN: US20040014048 PAGE: 19 thov R NA; 16: PN: US20030171313 PAGE: 9 thov RNA; 16: PN: US20030198965 PAGE: 19 thov R NA; 16: PN: US20040014047 PAGE: 19 thov R NA; 16: PIB: US20040014049 PAGE:

19 thov RNA; 17: PN: US20040014051 PAGE: 21 thov R NA; 17: PN: US20040014699 PAGE: 19 thov R NA; 17: NP: W
O03106645 PAGE: 69 thov R NA; 18: PN: US20040006029 PAGE: 22 thov R NA; 2′-O-Methoxyethyl-5′-O-dimethoxytrityl-5-methylcytidine; 58: PN: US20030166592 PAGE: 15 thov R NA; 5: PN: WO2005006958 PAGE: 61 thov R NA; 7: PN: WO20050 07825 PAGE: 61 thov R NA; 82: PN: US20040171566 PAGE: 18 thov R NA; 89: PN: US20040005707 PAGE: 19 thov R NA; 9: PN: WO03084478 PAGE: 56 thov R NA

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Lipinski
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Kub

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Bioconcentration Factor 1.56 ib pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.99 ib pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 6.19 ib pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 38.0 Nws pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 116 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 146 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 150 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 151 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 151 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 151 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 13.0 Nws pH 1; Kub: 25 ° C (1) ACD
Koc 16.6 pH 2; Kub: 25 ° C (1) ACD
Koc 51.8 ib pH 3; Kub: 25 ° C (1) ACD
Koc 318 pH 4; Kub: 25 ° C (1) ACD
Koc ib 966 pH 5; Kub: 25 ° C (1) ACD
Koc 1220 pH 6; Kub: 25 ° C (1) ACD
Koc 1260 pH 7; Kub: 25 ° C (1) ACD

 

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Koc 1260 pH 8; Kub: 25 ° C (1) ACD
Koc 1260 pH 9; Kub: 25 ° C (1) ACD
Koc 1260 pH 10; Kub: 25 ° C (1) ACD
logD 1.18 pH 1; Kub: 25 ° C (1) ACD
logD 1.29 ib pH 2; Kub: 25 ° C (1) ACD
logD 1.78 ib pH 3; Kub: 25 ° C (1) ACD
logD 2.57 ib pH 4; Kub: 25 ° C (1) ACD
logD 3.05 Nws pH 5; Kub: 25 ° C (1) ACD
logD 3.16 pH 6; Kub: 25 ° C (1) ACD
logD 3.17 pH 7; Kub: 25 ° C (1) ACD
logD 3.17 pH 8; Kub: 25 ° C (1) ACD
logD 3.17 pH 9; Kub: 25 ° C (1) ACD
logD 3.17 pH 10; Kub: 25 ° C (1) ACD
logP 3.169 ± 0.598 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 5.2 x 10-3 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.51 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 0.40 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 0.13 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 0.020 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 6.8 x 10-3 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 5.4 x 10-3 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 5.3 x 10-3 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 5.2 x 10-3 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 5.2 x 10-3 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 5.2 x 10-3 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 5.3 x 10-3 g / L Unbuffered Dej pH 7.05; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 8.4 x 10-6 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 8.2 x 10-4 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 6.4 x 10-4 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 2.1 x 10-4 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 3.3 x 10-5 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.1 x 10-5 mol / L pH 5; Kub: 25 ° C (1) ACD

 

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Molar Solubility 8.7 x 10-6 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 8.5 x 10-6 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 8.4 x 10-6 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 8.4 x 10-6 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 8.4 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 8.5 x 10-6 mol / L Unbuffered Dej pH 7.05; Kub: 25 ° C (1) ACD
Molecular Luj 617.69 ib    
pKa 13.31 ± 0.70 Nws Feem ntau acidic kub: 25 ° C (1) ACD
pKa 4.58 ± 0.10 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 1.89 x 10-24 Torr Kub: 25 ° C (1) ACD

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

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.27 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 483.8 ± 7.0 cm3/mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

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

Lipinski

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Dawb Rotatable Bonds 14   (1) ACD
H Txais 11   (1) ACD
H Pub 3   (1) ACD
H Pub/Acceptor Sum 14   (1) ACD
logP 3.169 ± 0.598 Kub: 25 ° C (1) ACD
Molecular Luj 617.69 ib    

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

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Polar Surface Area 134 A 2 (1) ACD

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

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Boiling Point 762.6 ± 70.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 116.53 ± 3.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 415.0 ± 35.7 ° C   (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


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