![C42H52N5O9P cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -O- methyl-, 3 ′-[2-cyanoethyl N, n-bis (1-methylethyl) phosphoramidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI) Featured Image](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine.png)
C42H52N5O9P cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -O- methyl-, 3 ′-[2-cyanoethyl N, n-bis (1-methylethyl) phosphoramidite] (ACI)
Numero ng rehistro ng CAS
199593-09-4
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 801.87 | - |
| pka (hinulaang) | 10.18 ± 0.20 | Karamihan sa acidic temp: 25 ° C. |
Canonical 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.
Ngumiti si Isomeric
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
Inchi
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 (5) 48) 45-41 (46) 49) 27-53 -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 key
Wnwumipfloktez-uaqipllrsa-n
1 iba pang pangalan para sa sangkap na ito
Cytidine,N-acetyl -5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-methyl-, 3 ′-[2-cyanoethyl bis (1-methylethyl) phosphoramidite] (9ci)
Magagamit ang mga pag -aari
Biological
Kemikal
Lipinski
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 4.77 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 50.1 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2190 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 21700 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 35700 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 37800 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 37900 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 37300 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 31400 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 12300 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Pinagmulan ng Halaga ng Kondisyon ng Pag -aari |
| 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 |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| logd | 6.09 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 6.30 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 6.33 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 6.33 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.32 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 6.25 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.84 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 6.329 ± 0.771 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 1.8 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.14 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.1 x 10-3 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.2 x 10-4 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.9 x 10-4 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.8 x 10-4 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.8 x 10-4 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.8 x 10-4 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.2 x 10-4 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.6 x 10-4 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.8 x 10-4 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 2.3 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.8 x 10-3 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 3.9 x 10-6 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.0 x 10-7 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.4 x 10-7 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.3 x 10-7 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.3 x 10-7 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.3 x 10-7 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.8 x 10-7 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.0 x 10-7 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.3 x 10-7 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molekular na timbang | 801.87 | ||
| PKA | 10.18 ± 0.20 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | 3.57 ± 0.20 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 18 | (1) ACD | |
| H Mga Tanggap | 14 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 15 | (1) ACD | |
| Logp | 6.329 ± 0.771 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 801.87 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Ari -arian | Halaga | Mapagkukunan ng kondisyon |
| Polar Surface Area | 167 A2 | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
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