![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315 Featured duab](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine.jpg)
C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315
| 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 |
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
| 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
Spectra muaj
1 H NMR
13 C NMR
| 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 ua | 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)
Spectra muaj
1 H NMR
13 C NMR
| Code | Nqe lus piav txog kev puas tsuaj | 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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