![C42H52N5O9P Cytidine, N-acetyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidine, N-acetyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI) Featured Image](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Cytidine, N-acetyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)
CAS-registraasjenûmer
199593-09-4
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 801.87 | - |
| pKa (Foarsein) | 10.18±0.20 | Soerste temperatuer: 25 °C |
Kanonike SMILES
N#CCCOP(OC1C(OC(N2C=CC(= NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)N(C(C)C)C(C)C
Isomere SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@H](O1)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC =C(OC)C=C4)C5=CC=CC=C5
YnChI
InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8)46-25-23-37(44-30)(305)(44-305)(44-305)(44-305)(44-345) -42(31-13-10-9-11-14-31,32-15-19-34(50-6)20-16-32)33-17-21-35(51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H,12,26-27H2,1-8H3,(H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1
InChI-kaai
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Oare namme foar dizze stof
Cytidine,N-asetyl-5′ -O- [bis(4-metoksyfenyl)fenylmetyl]-2′ -O-metyl-, 3′-[2-cyanoethyl bis(1-methylethyl)fosforamidyt] (9CI)
Beskikbere eigenskippen
Biologysk
Gemysk
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 4.77 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 50.1 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2190 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 21700 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 35700 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 37800 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 37900 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 37300 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 31400 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 12300 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendomswearde Tastân Boarne |
| Koc 8.29 pH 1; Temp: 25 °C (1) ACD |
| Koc 87.1 pH 2; Temp: 25 °C (1) ACD |
| Koc 3800 pH 3; Temp: 25 °C (1) ACD |
| Koc 37700 pH 4; Temp: 25 °C (1) ACD |
| Koc 62000 pH 5; Temp: 25 °C (1) ACD |
| Koc 65700 pH 6; Temp: 25 °C (1) ACD |
| Koc 65900 pH 7; Temp: 25 °C (1) ACD |
| Koc 64700 pH 8; Temp: 25 °C (1) ACD |
| Koc 54500 pH 9; Temp: 25 °C (1) ACD |
| Koc 21400 pH 10; Temp: 25 °C (1) ACD |
| logD 2.43 pH 1; Temp: 25 °C (1) ACD |
| logD 3.45 pH 2; Temp: 25 °C (1) ACD |
| logD 5.09 pH 3; Temp: 25 °C (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 6.09 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 6.33 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 6.32 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 6.25 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 5.84 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 6.329±0.771 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 1,8 x 10-4 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,4 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,14 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,1 x 10-3 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,2 x 10-4 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,9 x 10-4 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,8 x 10-4 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,8 x 10-4 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,8 x 10-4 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,2 x 10-4 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,6 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,8 x 10-4 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 2,3 x 10-7 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-3 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,9 x 10-6 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,0 x 10-7 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,4 x 10-7 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-7 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-7 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-7 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,8 x 10-7 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,0 x 10-7 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,3 x 10-7 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molekulêr gewicht | 801.87 | ||
| pKa | 10.18±0.20 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 18 | (1) ACD | |
| H-akseptors | 14 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 15 | (1) ACD | |
| logP | 6.329±0.771 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 801.87 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Boarne fan 'e tastân |
| Poaloerflak | 167 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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