![C41H49FN5O8P Cytidine, N-acetyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – deoksy-2′-fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C41H49FN5O8P Cytidine, N-acetyl-5′-O- [bis(4-metoksyfenyl)fenylmetyl]-2′ – deoksy-2′-fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidyt] (ACI)
CAS-registraasjenûmer
159414-99-0
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 789.83 | - |
| pKa (Foarsein) | 10.11±0.20 | Soerste temperatuer: 25 °C |
Kanonike SMILES
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(= NC5=O)NC(=O)C)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](F)[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/C41H49FN5O8P/c1-27(2)47(28(3)4)56(53-25-11-23-43)55-38-35(54-39(37(38)42)46-24-22-36(44-29)(6-49)(6-49)(6-49)(6-49)(6-49)(5) 41(30-12-9-8-10-13-30,31-14-18-33(50-6)19-15-31)32-16-20-34(51-7)21-17-32/h8-10,12-22,24,27-28,35,37-39H,11,25-26H2,1-7H3,(H, 44,45,48,49)/t35-,37-,38-,39-,56?/m1/s1
InChI-kaai
CNFKJHKDSRXNFL-UTXREMQHSA-N
1 Oare namme foar dizze stof
Cytidine,N-asetyl-5′ -O- [bis(4-metoksyfenyl)fenylmetyl]-2′-deoksy-2′-fluoro-, 3′-[2-cyanoethyl bis(1-methylethyl)fosforamidyt] (9CI)
Spektra beskikber
Mis
Beskikbere eigenskippen
Biologysk
Gemysk
Lipinski
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 8.60 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 90.3 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3940 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 39100 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 64300 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 68100 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 68300 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 66800 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 54300 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 19200 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Koc | 12.6 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 133 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 5790 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 57400 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 105 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 1.00 x 105 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 98200 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 79700 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 28200 | pH 10; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 2.76 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 3.79 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 5.43 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 6.42 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 6.64 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 6.66 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 6.66 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 6.65 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 6.56 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 6.11 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 6.666±0.764 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 4,5 x 10-5 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,36 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,035 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 7,90 x 10-4 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 7,9 x 10-5 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,8 x 10-5 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,6 x 10-5 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,6 x 10-5 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,7 x 10-5 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,7 x 10-5 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,6 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 4,6 x 10-5 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 5,7 x 10-8 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,6 x 10-4 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,4 x 10-5 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,00 x 10-6 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,0 x 10-7 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,1 x 10-8 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,8 x 10-8 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,8 x 10-8 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,9 x 10-8 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 7,2 x 10-8 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,0 x 10-7 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,8 x 10-8 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 789.83 | ||
| pKa | 10.11±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 | Boarne fan 'e tastân |
| Poaloerflak | 158 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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