C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2R,3 R,3aS,9aR)- (9CI, ACI)
Nimewo rejis CAS
22423-26-3
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 240.21 | - |
Pwen k ap fonn (eksperimantal) | 218 ° C | Sòlvan: etanòl; Isopropanol |
Pwen bouyi (prevwa) | 452.0 ± 55.0 ° C | Peze: 760 Torr |
Dansite (prevwa) | 1.88 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
PKA (prevwa) | 12.56 ± 0.60 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
O = C1N = C2OC3C (O) C (OC3N2C = C1C) CO
Souri izomèr
O [C@H] 1 [C@] 2 ([C@] (N3C (O2) = NC (= O) C (C) = C3) (O [C @@ H] 1CO) [H]) [H]
Inchi
InChI= 1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1
Inchi kle
Wlloaucnumyoqi-jagxhnfqsa-n
17 Lòt non pou sibstans sa a
(2R,3 R, 3aS, 9aR) -2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -7-methyl-6H-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] Pyrimidin-6-One (ACI);
6H-Furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] Pyrimidin-6-yon sèl, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -7-methyl- (6ci, 7ci, 8ci); 6H-Furo
[2 ′, 3 ′: 4,5] oxazolo [3,2-a] Pyrimidin-6-yon sèl, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -7-methyl-, [2R- (2α, 3β, 3aβ, 9aβ)]- (ZCI);
11: PN: US20040014699 Paj: 18 reklame ADN; 12: PN: US20040005565 Paj: 17-2 22 reklame ADN; 12: PN: US20040005570 Page: 18 reklame ADN; 12: PN: US20040006029 Paj: 21 reklame ADN; 12: PN: US20040014051 Paj: 21 reklame ADN; 1: PN: WO20050 06958 Paj: 59 reklame ADN; 2,2 ′ -anhydro (1- β-D-arabinofuranosyl)-5-methyluracil; 3: PN: WO2005007825 Paj: 59 reklame ADN; 84: PN: US20040005707 Paj: 18 reklame ADN; 9: PN: US20040014048 Paj: 19 reklame ADN; 9: PN: US20040014049 Paj: 19
reklame ADN;O2,2 ′ -anhydro-5-methyluridine; O2,2 ′ -anhydro-5-methyluridine; TK 112690
Pwopriyete ki disponib
Tèmik
Posesyon | Valè | Kondisyon | Sous |
Pwen k ap fonn | 240-242 ° C | (1) Cas | |
Pwen k ap fonn | 218 ° C | Sòlvan: etanòl; Isopropanol | (2) Cas |
Pwen k ap fonn | Gade tèks konplè | (3) Cas | |
Pwen k ap fonn | Gade tèks konplè | (4) Cas |
(1) Oliveira, Maralise P.; Journal of Brezilyen Chimik Sosyete a, (2015), 26 (4), 816-821, Caplus
(2) Takatsuki, Ken-ichi; Nucleosides, Nucleotides & Nucleic Acids, (2006), 25 (7), 719-734, Caplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, Caplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, Caplus
Spèktr Availabl
1 H NMR
13 C NMR
Etero nmr
Mas
Pwopriyete ki disponib
Biolojik
Chimik
Densite
Lipinski
Estrikti ki gen rapò
Tèmik
Posesyon | Valè | Kondisyon | Sous |
Faktè bioconcentration | 1.0 | Ph 1; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 2; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 3; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 4; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 5; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 6; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 7; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 8; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | pH 9; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.0 | 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)
Posesyon | Valè | Kondisyon | Sous |
Ka | 12.9 | Ph 1; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 2; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 3; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 4; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 5; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 6; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 7; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 8; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 9; Tan: 25 ° C | (1) ACD |
Ka | 12.9 | pH 10; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | Ph 1; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 2; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 3; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | -0.49 | pH 10; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
logp | -0.491 ± 0.556 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 3.1 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.1 g/l | PH dlo unbuffered 6.94; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 0.013 mol/L | Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | Ph 1; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 5; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 6; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 7; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.013 mol/L | PH dlo unbuffered 6.94; Tan: 25 ° C | (1) ACD |
Pwa molekilè | 240.21 | ||
pka | 12.56 ± 0.60 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | -4.36 ± 0.60 | Pifò debaz tanperati: 25 ° C | (1) ACD |
Presyon vapè | 4.54 x 10-10 Torr | Tan: 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 |
Densite | 1.88 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
Volim molè | 127.5 ± 7.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (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 | 3 | (1) ACD | |
H akseptab | 7 | (1) ACD | |
H donatè | 2 | (1) ACD | |
H donatè/aksepte sòm | 9 | (1) ACD | |
logp | -0.491 ± 0.556 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 240.21 |
(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 | 91.6 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Kondisyon | Sous |
Pwen bouyi | 452.0 ± 55.0 ° C | Peze: 760 Torr | (1) ACD |
Enthalpy nan vaporizasyon | 82.04 ± 6.0 kJ/mol | Peze: 760 Torr | (1) ACD |
Pwen flash | 227.2 ± 31.5 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib ⁿ
1 H NMR
13 C NMR