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C17H19N3O6 Timidin, α -oxo- α -[(phenylmethyl)amino]- (ACI)
Nimewo Rejis CAS
944268-75-1
| Pwopriyete fizik kle yo | Valè | Kondisyon |
| Pwa molekilè | 361.35 | - |
| Dansite (Prevwa) | 1.459±0.06 g/cm3 | Tanperati: 20 °C; Press: 760 Torr |
| pKa (Prevwa) | 8.27±0.10 | Tanperati ki pi asid: 25 °C |
SORI Kanonik
O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(CO)C(O)C3
Souri izomerik
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)C2)C=C(C(NCC3=CC=CC=C3)=O)C(= O)N1
InChI
InChI = 1S/C17H19N3O6/c21-9-13-12(22)6-14(26-13)20-8-11(16(24)19-17 (20)25)15(23)18-7-10-4-2-1-3-5-10/h1-5,8,12-14,21-22H,6-7,9 H2,(H,18,23)(H,19,24,25)/t12-,13+,14+/m0/s1
InChI kle
VBRYAGCUEXFMKM-BFHYXJOUSA-N
3 Lòt Non pou sibstans sa a
α -Oxo-α -[(phenylmethyl)amino]thymidine (ACI); (BndU); 7: PN: WO2020081510 SEQID: 7 sekans reklame
Pwopriyete ki disponib
Byolojik
Chimik
Dansite
Lipinski
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 1.0 | pH 1; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 2; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 3; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 4; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 5; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 6; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 7; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 8; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 9; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.0 | pH 10; Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Valè Pwopriyete Kondisyon Sous |
| Koc 18.3 pH 1; Tanperati: 25 °C (1) ACD |
| Koc 18.3 pH 2; Tanperati: 25 °C (1) ACD |
| Koc 18.3 pH 3; Tanperati: 25 °C (1) ACD |
| Koc 18.3 pH 4; Tanperati: 25 °C (1) ACD |
| Koc 18.3 pH 5; Tanperati: 25 °C (1) ACD |
| Koc 18.1 pH 6; Tanperati: 25 °C (1) ACD |
| Koc 16.4 pH 7; Tanperati: 25 °C (1) ACD |
| Koc 8.56 pH 8; Tanperati: 25 °C (1) ACD |
| Koc 1.62 pH 9; Tanperati: 25 °C (1) ACD |
| Koc 1.0 pH 10; Tanperati: 25 °C (1) ACD |
| logD -0.21 pH 1; Tanperati: 25 °C (1) ACD |
| logD -0.21 pH 2; Tanperati: 25 °C (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| logD | -0.21 | pH 3; Tanperati: 25 °C | (1) ACD |
| logD | -0.21 | pH 4; Tanperati: 25 °C | (1) ACD |
| logD | -0.21 | pH 5; Tanperati: 25 °C | (1) ACD |
| logD | -0.22 | pH 6; Tanperati: 25 °C | (1) ACD |
| logD | -0.26 | pH 7; Tanperati: 25 °C | (1) ACD |
| logD | -0.54 | pH 8; Tanperati: 25 °C | (1) ACD |
| logD | -1.26 | pH 9; Tanperati: 25 °C | (1) ACD |
| logD | -1.95 | pH 10; Tanperati: 25 °C | (1) ACD |
| logP | -0.212±0.585 | Tanperati: 25 °C | (1) ACD |
| Mass Intrinsèque Solibilite | 0.13 g/L | Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.13 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.13 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.13 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.13 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.13 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.14 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.15 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.29 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 1.5 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 7.2 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.14 g/L | Dlo san tampon pH 5.68; Tanperati: 25 °C | (1) ACD |
| Solibilite intrinsèque molè | 3.7 x 10-4 mol/L | Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.7 x 10-4 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.7 x 10-4 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.7 x 10-4 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.7 x 10-4 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.7 x 10-4 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.8 x 10-4 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 4.2 x 10-4 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 8.0 x 10-4 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 4.2 x 10-3 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 0.020 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Solibilite molè | 3.8 x 10-4 mol/L | Dlo san tampon pH 5.68; Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 361.35 | ||
| pKa | 8.27±0.10 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | -1.66±0.20 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.459±0.06 g/cm3 | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
| Volim molè | 247.5±3.0 cm3/mol | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 7 | (1) ACD | |
| H Aseptè | 9 | (1) ACD | |
| H Donatè | 4 | (1) ACD | |
| H Sòm donatè/akseptè | 13 | (1) ACD | |
| logP | -0.212±0.585 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 361.35 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Pwopriyete | Valè | Sous Kondisyon |
| Zòn Sifas Polè | 128 A2 | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN
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