![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl)] phosphoramid)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N, N-bis (1-methylethylite) phosphoramid (ACI) Feature](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine.png)
C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl)] phosphoramid)
CAS Registry Number
163759-94-2
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 922.01 ib | - |
| pKa (Predicted) | 8.59 ± 0.40 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C=C(C(= NC2=O))NC(=O)C=3C=CC=CC3)C)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C 6)C(C)(C)
Isomeric SMILES
C(OC[C@@H]1[C@@H](O1)N2C(=O)N=C(NC(=O)C(C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@H](O1)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)( =C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI = 1S/C50H60N5O10P/c1-34(2)55(35(3)4)66(63-29-15-28-51)65-44-43(33-62-50(38-18-13-10-14-19-35,349-43-38-18-13-10-14-19-35,349-20-35,349-20-38,349-20-38,349-20-38,349-20-35,349-20-38,349-20-35,349-20-38,349-20-38,349-20-38,349-20-38,349-20) 40-22-26-42(60-8)27-23-40)64-48(45(44)61-31-30-58-6)54-32-36(5) ) 46(53-49(54)57)52-47(56)37-16-11-9-12-17-37/h9-14,16-27,32,34- 35,43-45,48H,15,29-31,33H2,1-8H3,(H,52,53,56,57)/t43-,44-,45-,48-,66?/m1/s1
InChI Key
FLIGVMLIIDVDSN-GICDFOIUSA-N
26 Lwm lub npe rau cov khoom no
Cytidine,Nbenzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-5-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramide] (9CI); 12: PN: WO03084478 PAGE: 57 thov DNA; 14: PN: US20030170636 PAGE: 17 thov DNA; 15: NP: U
S20030211606 PAGE: 19 thov DNA; 15: PN: US20030212017 PAGE: 19 thov DNA; 16: PN: US20040005569 PAGE: 22 thov DNA; 17: PN: US20040006030 PAGE: 23 thov DNA; 17: PN: US20040014049 PAGE: 20 thov DNA; 18: PN: US20040014047 PAG E: 20 thov DNA; 18: PN: US20040014048 PAGE: 20 thov DNA; 18: PN: US20040014050 PAGE: 20 thov DNA; 19: NP: U
S20030171313 PAGE: 9 thov DNA; 19: PN: US20030198965 PAGE: 20 thov DNA; 19: PN: US20040005565 PAGE: 17- 22 thov DNA; 19: PN: US20040005570 PAGE: 20 thov DNA; 19: PN: US20040014051 PAGE: 22 thov DNA; 20: PIB: US20040014699 PAG
E: 20 thov DNA; 21: PN: US20040006029 PAGE: 23 thov DNA; 21: PN: WO03106645 PAGE: 72 thov DNA; 61: PIB: US20030
166592 PAGE: 15 thov DNA; 7: PN: WO2005006958 PAGE: 62 thov DNA; 84: PN: US20040171566 PAGE: 18 thov DNA; 92:
PN: US20040005707 PAGE: 20 thov DNA; 9: PN: WO2005007825 PAGE: 62 thov DNA;N4-Benzoyl-2'-O-methoxyethyl-5-O- dimethoxytrityl-5-methylcytidine-3′ -phosphoramide;N4-Benzoyl-2'-O-methoxyethyl-5'-O-dimethoxytrityl-5-methylcytidine-3' - amidite
Spectra muaj
13 C NMR
Hetero NMR
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 171 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1250 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 4 7600 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6.44x105 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 7.79 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.63 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 0800 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 106 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 773 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 295 00 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 3.99 x 105 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 8.02 x 105 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 8.70 x 105 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 8.16 x 105 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 4.83 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 1.01 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | Xyoo 19100 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 4.48 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 5.34 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 6.92 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 8.06 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 8.36 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 8.39 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 8.37 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 8.14 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 7.46 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 6.73 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 8.401 ± 0.723 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.4 x 10-4 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.16 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.1 x 10-3 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.0 x 10-4 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.5 x 10-4 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.4 x 10-4 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.5 x 10-4 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.5 x 10-4 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.2 x 10-3 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.3 x 10-3 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.5 x 10-4 g / L | Unbuffered Dej pH 6.97; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.5 x 10-7 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.2 x 10-3 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.4 x 10-6 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.2 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-7 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.7 x 10-7 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-6 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.8 x 10-6 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol / L | Unbuffered Dej pH 6.97; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 922.01 ib | ||
| pKa | 8.59 ± 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)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 22 | (1) ACD | |
| H Txais | 15 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 16 | (1) ACD | |
| logP | 8.401 ± 0.723 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 922.01 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 176 A 2 | (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
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![C39H37N5O7 Adenosine, N-benzoyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
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