![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphoramidite] (ACI)](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-methylethyl) phosphoramidite] (ACI) Featured Image](https://www.csnvchem.com/uploads/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) phosphoramidite] (ACI)
CAS Registry Number
163759-94-2
| Key Physical Properties | Value | Condition |
| Molecular Weight | 922.01 | - |
| pKa (Predicted) | 8.59±0.40 | Most Acidic Temp: 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)N(C(C)C)C(C)C
Isomeric SMILES
C(OC[C@@H]1[C@@H](OP(N(C(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)(C4=CC =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(38-18-13-10-14-19-38,39-20-24-41(59-7)25-21-39 )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 Other Names for this Substance
Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramidite] (9CI); 12: PN: WO03084478 PAGE: 57 claimed DNA; 14: PN: US20030170636 PAGE: 17 claimed DNA; 15: PN: U
S20030211606 PAGE: 19 claimed DNA; 15: PN: US20030212017 PAGE: 19 claimed DNA; 16: PN: US20040005569 PAGE: 22 claimed DNA; 17: PN: US20040006030 PAGE: 23 claimed DNA; 17: PN: US20040014049 PAGE: 20 claimed DNA; 18: PN: US20040014047 PAG E: 20 claimed DNA; 18: PN: US20040014048 PAGE: 20 claimed DNA; 18: PN: US20040014050 PAGE: 20 claimed DNA; 19: PN: U
S20030171313 PAGE: 9 claimed DNA; 19: PN: US20030198965 PAGE: 20 claimed DNA; 19: PN: US20040005565 PAGE: 17- 22 claimed DNA; 19: PN: US20040005570 PAGE: 20 claimed DNA; 19: PN: US20040014051 PAGE: 22 claimed DNA; 20: PN: US20040014699 PAG
E: 20 claimed DNA; 21: PN: US20040006029 PAGE: 23 claimed DNA; 21: PN: WO03106645 PAGE: 72 claimed DNA; 61: PN: US20030
166592 PAGE: 15 claimed DNA; 7: PN: WO2005006958 PAGE: 62 claimed DNA; 84: PN: US20040171566 PAGE: 18 claimed DNA; 92:
PN: US20040005707 PAGE: 20 claimed DNA; 9: PN: WO2005007825 PAGE: 62 claimed DNA; N4-Benzoyl-2′ -O-methoxyethyl-5-O- dimethoxytrityl-5-methylcytidine-3′ -phosphoramidite; N4-Benzoyl-2′ -O-methoxyethyl-5′ -O-dimethoxytrityl-5-methylcytidine-3′ - amidite
Spectra available
13 C NMR
Hetero NMR
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 171 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1250 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 47600 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 6.44 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 7.79 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.63 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 30800 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Koc | 106 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 773 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 29500 | pH 3; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 3.99 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 8.02 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 8.70 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 8.16 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 4.83 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 1.01 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 19100 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.48 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 5.34 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 6.92 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8.06 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 8.36 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 8.39 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8.37 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.14 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.46 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.73 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 8.401±0.723 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.4 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.16 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.1 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.0 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.5 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.5 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.5 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.3 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.5 x 10-4 g/L | Unbuffered Water pH 6.97; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.5 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.2 x 10-3 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.4 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.2 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.7 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.8 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol/L | Unbuffered Water pH 6.97; Temp: 25 °C | (1) ACD |
| Molecular Weight | 922.01 | ||
| pKa | 8.59±0.40 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.87±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 22 | (1) ACD | |
| H Acceptors | 15 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 8.401±0.723 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 922.01 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 176 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
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