C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315

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C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315

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Product Detail

Khoom cim npe

Lub cev muaj zog

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 721.80 ib -
Melting Point (Kev sim) 107-110 ° C -
Ceev (Predicted) 1.26 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 8.60 ± 0.40 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES O=C1N=C(NC(=O)C=2C=CC=CC2)C(=CN1C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6) =CC=C(OC)C=C6)C(O)C3OCCOC)C
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(NC(=O)C3=CC=CC =C3)C(C)=C2)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5) C6=CC=CC=C6
InChI
InChI = 1S/C41H43N3O9/c1-27-25-44(40(47)43-37(27)42-38(46)28-11-7-5-8-12-28)39-36(51- 24-23-48-2) 35(45) 34(53-39) 26-52-41(29-13) 24-23-48-24(1)
-9-6-10-14-29,30-15-19-32(49-3)20-16-30)31-17-21-33(50-4)22-18-31/h5-22 25,34-36,39,45H,23-24,26H2,1-4H3,(H,42,43,46,47)/t34-,3 5-,36-,39-/m1/s1
InChI Key
BYSCLUAIKFEFAH-LZURGKRNSA-N
23 Lwm lub npe rau cov khoom no
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methylcytidine (ACI); 10: PN: WO03084478 PAGE: 57 thov RNA; 12: PN: US20030170636 PAGE: 17 thov R NA; 13: PN: US20030212017 PAGE: 19 thov R NA; 14: PIB: US20030

211606 PAGE: 19 thov R NA; 15: PN: US20040005569 PAGE: 22 thov R NA; 16: PN: US20040006030 PAGE: 22 thov R NA; 16: PN: US20040014048 PAGE: 20 thov R NA; 17: PN: US20030171313 PAGE: 9 thov R NA; 17: PN: US20040005565 PAGE: 17- 22 thov RNA; 17: PN: US20040005570 PAGE: 20 thov R NA; 17: PN: US20040014047 PAGE: 20 thov R NA; 17: PN: US20040 014050 PAGE: 20 thov R NA; 18: PN: US20030198965 PAGE: 19 thov R NA; 18: PN: US20040014699 PAGE: 20 thov R NA; 19: PN: US20040006029 PAGE: 23 thov R NA; 19: PN: WO03106645 PAGE: 71 thov R NA; 59: PN: US20030166592 PAGE: 15 thov RNA; 6: PN: WO2005006958 PAGE: 62 thov R NA; 83: PN: US20040171566 PAGE: 18 thov R NA; 8: PIB: WO2005007825
PAGE: 62 thov R NA; 90: PN: US20040005707 PAGE: 20 thov R NA; N4-Benzoyl-2'-O-methoxyethyl-5'-O-dimethoxytrityl-5-
methylcytidine

Kev sim khoom

Cov khoom muaj
Kub

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Melting Point 107-110 ° C (1) CAS

(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR

Huab Cua Huab Cua

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

Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 291 ib pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 644 ib pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor ib 3690 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 15600 Nws pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 23 700 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 24 800 pH 6; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 23300 Nws pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 14100 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3 010 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 558 ib 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 569 ib pH 1; Kub: 25 ° C (1) ACD
Koc 1260 pH 2; Kub: 25 ° C (1) ACD
Koc 7210 ib pH 3; Kub: 25 ° C (1) ACD
Koc 3 0400 pH 4; Kub: 25 ° C (1) ACD
Koc 4 6300 pH 5; Kub: 25 ° C (1) ACD
Koc 4 8500 pH 6; Kub: 25 ° C (1) ACD
Koc 4 5500 pH 7; Kub: 25 ° C (1) ACD
Koc 27500 ib pH 8; Kub: 25 ° C (1) ACD
Koc 5890 ua pH 9; Kub: 25 ° C (1) ACD
Koc 1090 pH 10; Kub: 25 ° C (1) ACD
logD 4.16 pH 1; Kub: 25 ° C (1) ACD
logD 4.50 Nws pH 2; Kub: 25 ° C (1) ACD
logD 5.26 pH 3; Kub: 25 ° C (1) ACD
logD 5.88 ib pH 4; Kub: 25 ° C (1) ACD
logD 6.07 ib pH 5; Kub: 25 ° C (1) ACD
logD 6.09 ib pH 6; Kub: 25 ° C (1) ACD
logD 6.06 ib pH 7; Kub: 25 ° C (1) ACD
logD 5.84 ib pH 8; Kub: 25 ° C (1) ACD
logD 5.17 ib pH 9; Kub: 25 ° C (1) ACD
logD 4.44 ib pH 10; Kub: 25 ° C (1) ACD
logP 6.093 ± 0.720 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.3 x 10-4 g / L Kub: 25 ° C (1) ACD
Loj Solubility 0.011 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 5.0 x 10-3 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 8.7 x 10-4 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 2.1 x 10-4 g/L pH 4; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Loj Solubility 1.4 x 10-4 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 1.3 x 10-4 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-4 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 2.3 x 10-4 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.1 x 10-3 g/L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 5.8 x 10-3 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-4 g / L Unbuffered Dej pH 6.97; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.8 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-5 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 6.9 x 10-6 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 1.2 x 10-6 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 2.9 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.9 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.8 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.9 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 3.2 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-6 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 8.0 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.9 x 10-7 mol / L Unbuffered Dej pH 6.97; Kub: 25 ° C (1) ACD
Molecular Luj 721.80 ib    
pKa 8.60 ± 0.40 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.87 ± 0.20 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)

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.26 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 572.5 ± 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

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 15 (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
H Txais 12   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 14   (1) ACD
logP 6.093 ± 0.720 Kub: 25 ° C (1) ACD
Molecular Luj 721.80 ib    

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

Cov qauv ntsig txog

Khoom Tus nqi

Qhov xwm txheej

Qhov chaw
Polar Surface Area 137 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 Nqe Lus Tshaj Tawm Txog Hazard Qhov chaw
H335 Tej zaum yuav ua rau ua pa ua pa European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm 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
H319 Ua rau mob qhov muag loj European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm 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
H315 Ua rau tawv nqaij khaus European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm 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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