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

ọja

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

Alaye ipilẹ:


Alaye ọja

ọja Tags

Awọn ohun-ini ti ara

Key Properties Properties Iye Ipo
Òṣuwọn Molikula 721.80 -
Oju Iyọ (Ayẹwo) 107-110 °C -
iwuwo (Asọtẹlẹ) 1,26 ± 0,1 g / cm3 Iwọn otutu: 20 °C;Tẹ: 760 Torr
pKa (Asọtẹlẹ) 8.60 ± 0.40 Pupọ Epo otutu: 25 °C

Miiran awọn orukọ ati idamo

SILES Canonical 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)
-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 Awọn orukọ miiran fun nkan yii
N-Benzoyl-5'-O-[bis (4-methoxyphenyl) phenylmethyl] -2'-O- (2-methoxyethyl) -5-methylcytidine (ACI);10: PN: WO03084478 EWE: 57 so RNA;12: PN: US20030170636 EWE: 17 so R NA;13: PN: US20030212017 EWE: 19 so R NA;14: PN: US20030

211606 EWE: 19 so R NA;15: PN: US20040005569 EWE: 22 so R NA;16: PN: US20040006030 EWE: 22 so R NA;16: PN: US20040014048 EWE: 20 so R NA;17: PN: US20030171313 EWE: 9 so R NA;17: PN: US20040005565 EWE: 17- 22 ti o ni ẹtọ RNA;17: PN: US20040005570 EWE: 20 so R NA;17: PN: US20040014047 EWE: 20 so R NA;17: PN: US20040 014050 EWE: 20 so R NA;18: PN: US20030198965 EWE: 19 so R NA;18: PN: US20040014699 EWE: 20 so R NA;19: PN: US20040006029 EWE: 23 so R NA;19: PN: WO03106645 EWE: 71 so R NA;59: PN: US20030166592 OJU: 15 beere RNA;6: PN: WO2005006958 OJU: 62 beere R NA;83: PN: US20040171566 EWE: 18 so R NA;8: PN: WO2005007825
EWE: 62 so R NA;90: PN: US20040005707 EWE: 20 so R NA;N4-Benzoyl-2′-O-methoxyethyl-5′-O-dimethoxytrityl-5-
methylcytidine

Esiperimenta Properties

Awọn ohun-ini ti o wa
Gbona

Gbona

Ohun ini Iye Ipo Orisun
Ojuami Iyo 107-110 °C (1) CAS

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

Sipekitira esiperimenta

Spectra wa
1H NMR
13C NMR

Awọn ohun-ini asọtẹlẹ

Awọn ohun-ini ti o wa
Ti ibi
Kemikali
iwuwo
Lipinski
Ilana Jẹmọ

Ti ibi

Ohun ini Iye Ipo Orisun
Bioconcentration ifosiwewe 291 pH 1;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 644 pH 2;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 3690 pH 3;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe Ọdun 15600 pH 4;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 23700 pH 5;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 24800 pH 6;Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Bioconcentration ifosiwewe 23300 pH 7;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 14100 pH 8;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 3010 pH 9;Iwọn otutu: 25 °C (1) ACD
Bioconcentration ifosiwewe 558 pH 10;Iwọn otutu: 25 °C (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kemikali

Ohun ini Iye Ipo Orisun
Koc 569 pH 1;Iwọn otutu: 25 °C (1) ACD
Koc 1260 pH 2;Iwọn otutu: 25 °C (1) ACD
Koc 7210 pH 3;Iwọn otutu: 25 °C (1) ACD
Koc 30400 pH 4;Iwọn otutu: 25 °C (1) ACD
Koc 46300 pH 5;Iwọn otutu: 25 °C (1) ACD
Koc 48500 pH 6;Iwọn otutu: 25 °C (1) ACD
Koc 45500 pH 7;Iwọn otutu: 25 °C (1) ACD
Koc 27500 pH 8;Iwọn otutu: 25 °C (1) ACD
Koc 5890 pH 9;Iwọn otutu: 25 °C (1) ACD
Koc 1090 pH 10;Iwọn otutu: 25 °C (1) ACD
logD 4.16 pH 1;Iwọn otutu: 25 °C (1) ACD
logD 4.50 pH 2;Iwọn otutu: 25 °C (1) ACD
logD 5.26 pH 3;Iwọn otutu: 25 °C (1) ACD
logD 5.88 pH 4;Iwọn otutu: 25 °C (1) ACD
logD 6.07 pH 5;Iwọn otutu: 25 °C (1) ACD
logD 6.09 pH 6;Iwọn otutu: 25 °C (1) ACD
logD 6.06 pH 7;Iwọn otutu: 25 °C (1) ACD
logD 5.84 pH 8;Iwọn otutu: 25 °C (1) ACD
logD 5.17 pH 9;Iwọn otutu: 25 °C (1) ACD
logD 4.44 pH 10;Iwọn otutu: 25 °C (1) ACD
logP 6.093 ± 0.720 Iwọn otutu: 25 °C (1) ACD
Ibi Isoju Agbekale 1,3 x 10-4 g/L Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 0.011 g/L pH 1;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 5.0 x 10-3 g/L pH 2;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 8,7 x 10-4 g/L pH 3;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 2.1 x 10-4 g/L pH 4;Iwọn otutu: 25 °C (1) ACD

 

Ohun ini Iye Ipo Orisun
Ibi Solubility 1,4 x 10-4 g/L pH 5;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,3 x 10-4 g/L pH 6;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,4 x 10-4 g/L pH 7;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 2.3 x 10-4 g/L pH 8;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,1 x 10-3 g/L pH 9;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 5.8 x 10-3 g/L pH 10;Iwọn otutu: 25 °C (1) ACD
Ibi Solubility 1,4 x 10-4 g/L Omi ti a ko fi silẹ pH 6.97;Iwọn otutu: 25 °C (1) ACD
Solubility Inu inu Molar 1,8 x 10-7 mol/L Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,5 x 10-5 mol/L pH 1;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 6.9 x 10-6 mol/L pH 2;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1.2 x 10-6 mol/L pH 3;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 2.9 x 10-7 mol/L pH 4;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,9 x 10-7 mol/L pH 5;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,8 x 10-7 mol/L pH 6;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,9 x 10-7 mol/L pH 7;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 3.2 x 10-7 mol/L pH 8;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,5 x 10-6 mol/L pH 9;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 8.0 x 10-6 mol/L pH 10;Iwọn otutu: 25 °C (1) ACD
Solubility Molar 1,9 x 10-7 mol/L Omi ti a ko fi silẹ pH 6.97;Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 721.80    
pKa 8.60 ± 0.40 Pupọ Epo otutu: 25 °C (1) ACD
pKa 3,87 ± 0,20 Pupọ Ipilẹ otutu: 25 °C (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

iwuwo

Ohun ini Iye Ipo Orisun
iwuwo 1,26 ± 0,1 g / cm3 Iwọn otutu: 20 °C;Tẹ: 760 Torr (1) ACD
Iwọn didun Molar 572,5 ± 7,0 cm3 / mol Iwọn otutu: 20 °C;Tẹ: 760 Torr (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Ohun ini Iye Ipo Orisun
Larọwọto Rotatable Bonds 15 (1) ACD

 

Ohun ini Iye Ipo Orisun
H Awọn olugba 12   (1) ACD
H Awọn oluranlọwọ 2   (1) ACD
H Oluranlọwọ / Olugba Apapọ 14   (1) ACD
logP 6.093 ± 0.720 Iwọn otutu: 25 °C (1) ACD
Òṣuwọn Molikula 721.80    

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Ilana Jẹmọ

Ohun ini Iye

Ipo

Orisun
Pola dada Area 137 A2 (1) ACD

(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Spectra asọtẹlẹ

Spectra wa
1H NMR
13C NMR

GHS Ewu Gbólóhùn

Koodu Gbólóhùn ewu Orisun
H335 Le fa ibinu ti atẹgun Ile-ibẹwẹ Kemikali ti Yuroopu (ECHA) Isọdi&Okoja isamisi - Ifitonileti isọdi ati isamisi - awọn iwifunni ti o wọpọ julọ, Ile-iṣẹ Kemikali ti Yuroopu
H319 O fa ibinu oju pataki Ile-ibẹwẹ Kemikali ti Yuroopu (ECHA) Isọdi&Okoja isamisi - Ifitonileti isọdi ati isamisi - awọn iwifunni ti o wọpọ julọ, Ile-iṣẹ Kemikali ti Yuroopu
H315 O fa ibinu awọ ara Ile-ibẹwẹ Kemikali ti Yuroopu (ECHA) Isọdi&Okoja isamisi - Ifitonileti isọdi ati isamisi - awọn iwifunni ti o wọpọ julọ, Ile-iṣẹ Kemikali ti Yuroopu

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