C39h46fn4o8p uridine, 5 ′ -o- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′-fluoro-, 3 ′-[2-cyanoethyl N, N-bis (1-methylethyl) Phosphoramid] n, N-bis (1-methylethyl) fosphoramid], N-bis (1-methylethyl) fosphoramid], N-bis (1-methylethyl) fosphoramid.
Nimewo rejis CAS
146954-75-8
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 748.78 | - |
PKA (prevwa) | 9.39 ± 0.10 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
N#CCCOP (OC1C (F) C (OC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4) N5C = CC (= O) NC5 = O) N (C (C (
Souri izomèr
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)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C= C4)C5=CC=CC=C5
Inchi
Inchi = 1S/C39H46FN4O8P/C1-26 (2) 44 (27 (3) 4) 53 (50-24-10-22-41) 52-36-33 (51-37 (35 (36) 40) 43-23-21-34 (45) 42-38 -8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1-6H3,(H,42,45,46)/t3 3-, 35-, 36-, 37-, 53?/M1/s1
Inchi kle
Hqhqpayrjjmyqx-djtpzymwsa-n
1 lòt non pou sibstans sa a
Uridine, 5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl bis (1-methylethyl) fosforamidit] (9CI)
Pwopriyete ki disponib
Biolojik
Chimik
Lipinski
Estrikti ki gen rapò
Posesyon | Valè | Kondisyon | Sous |
Faktè bioconcentration | 457 | Ph 1; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 3690 | pH 2; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 27700 | pH 3; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 82900 | pH 4; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.04 x 105 | pH 5; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.06 x 105 | pH 6; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.06 x 105 | pH 7; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.02 x 105 | pH 8; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 76200 | pH 9; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 22000 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Valè pwopriyete kondisyon sous |
KOC 592 PH 1; Temp: 25 ° C (1) ACD |
KOC 4790 PH 2; Temp: 25 ° C (1) ACD |
KOC 36000 PH 3; Temp: 25 ° C (1) ACD |
KOC 1.07 x 105 pH 4; Temp: 25 ° C (1) ACD |
KOC 1.34 x 105 pH 5; Temp: 25 ° C (1) ACD |
KOC 1.38 x 105 pH 6; Temp: 25 ° C (1) ACD |
KOC 1.37 x 105 pH 7; Temp: 25 ° C (1) ACD |
KOC 1.33 x 105 pH 8; Temp: 25 ° C (1) ACD |
KOC 98800 pH 9; Temp: 25 ° C (1) ACD |
KOC 28600 PH 10; Temp: 25 ° C (1) ACD |
Logd 4.55 pH 1; Temp: 25 ° C (1) ACD |
Logd 5.46 pH 2; Temp: 25 ° C (1) ACD |
Logd 6.33 pH 3; Temp: 25 ° C (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Logd | 6.81 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | 6.91 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | 6.92 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | 6.92 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | 6.90 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | 6.77 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | 6.23 | pH 10; Tan: 25 ° C | (1) ACD |
logp | 6.918 ± 0.641 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 2.2 x 10-5 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 5.1 x 10-3 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 6.3 x 10-4 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 8.2 x 10-5 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.8 x 10-5 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.2 x 10-5 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.2 x 10-5 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.2 x 10-5 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.2 x 10-5 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.0 x 10-5 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.0 x 10-4 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.2 x 10-5 g/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 2.9 x 10-8 mol/l | Tan: 25 ° C | (1) ACD |
Solubilite molè | 6.8 x 10-6 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
Solubilite molè | 8.4 x 10-7 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.1 x 10-7 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.7 x 10-8 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.0 x 10-8 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.9 x 10-8 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.9 x 10-8 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.0 x 10-8 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 4.0 x 10-8 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.4 x 10-7 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.9 x 10-8 mol/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Pwa molekilè | 748.78 | ||
pka | 9.39 ± 0.10 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | 3.45 ± 0.70 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Kondisyon | Sous |
Lib lib wotasyon | 17 | (1) ACD | |
H akseptab | 12 | (1) ACD | |
H donatè | 1 | (1) ACD | |
H donatè/aksepte sòm | 13 | (1) ACD | |
logp | 6.918 ± 0.641 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 748.78 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Sous kondisyon |
Zòn sifas polè | 145 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)