C9H10N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)-, (2R,3 R,3aS,9aR)- (9CI, ACI)
Nimewo rejis CAS
3736-77-4
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 226.19 | - |
Pwen k ap fonn (eksperimantal) | 234-235 ° C | - |
Pwen bouyi (prevwa) | 456.3 ± 55.0 ° C | Peze: 760 Torr |
Dansite (prevwa) | 2.01 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
PKA (prevwa) | 12.55 ± 0.40 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
O = C1N = C2OC3C (O) C (OC3N2C = C1) CO
Souri izomèr
O [C@H] 1 [C@] 2 ([C@] (N3C (O2) = NC (= O) C = C3) (O [C @@ H] 1CO) [H]) [H]
Inchi
Inchi = 1S/C9H10N2O5/C12-3-4-6 (14) 7-8 (15-4) 11-2-1-5 (13) 10-9 (11) 16-7/h1-2,4,6-8,12,14H, 3H2/T4-, 6-, 7+, 8-/m1/s1
Inchi kle
Uugitdaswnoagg-ccxzuqqusa-n
13 Lòt non pou sibstans sa a
(2r, 3 r, 3as, 9ar) -2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl) -6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-a] pirimidin-6-one (ACI); 6H-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A] pirimidin-6-yon sèl, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (idroksimetil)-(6ci, 7ci); 6H-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A] pirimidin-6-yon sèl, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl)-, [2R- (2α, 3β, 3aβ, 9aβ))]; 6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A]
Pyrimidin-6-yon sèl, 2,3,3a, 9a-tetrahydro-3-hydroxy-2- (hydroxymethyl)-, stereoisomer (8ci); 2,2 ′ -anhydro (1- β -D -arabinofuranosyl) uracil; 2,2 ′ -anhydro-1- β-D-arabino-furanosyluracil; 2,2 ′ -anhydro-N1- (β-D-arabinofuranosyl) uracil; 2,2 ′ -anhydrouridine; 2,2 ′ -o -cyclouridine; NSC 157148; O2,2 ′ -Anhydrouridine; O2,2 ′ -cyclouridine; β-D-2 ′, 2-O-cycloarabinouridine
Pwopriyete ki disponib
Optik ak simaye
Tèmik
Posesyon | Valè | Kondisyon | Sous |
Optik pouvwa wotasyon | -19 DEG | Sòlvan: methanol; λ: 589.3 nm; Tan: 26 ° C | (1) Cas |
(1) Codington, John F; Journal of American Chemical Society, (1961), 83, 5030-1, Caplus
Posesyon | Valè | Kondisyon | Sous |
Pwen k ap fonn | 250-253 ° C | (1) Cas | |
Pwen k ap fonn | 246 ° C | Sòlvan: etanòl; Isopropanol | (2) Cas |
Pwen k ap fonn | 242-245 ° C | (3) Cas | |
Pwen k ap fonn | 242-243 ° C | (4) Cas | |
Pwen k ap fonn | 236-238 ° C (decomp) | (5) Cas | |
Pwen k ap fonn | 234 ° C | (6) Cas | |
Pwen k ap fonn | 234-235 ° C | (7) Cas | |
Pwen k ap fonn | 233-234 ° C (decomp) | Sòlvan: methanol | (8) Cas |
Pwen k ap fonn | Gade tèks konplè | (9) Cas |
(1) Lin, Kun-i.; Journal of Chinwa Chimik Sosyete a (Taipei, Taiwan), (2007), 54 (2), 563-568, Caplus
(2) Takatsuki, Ken-ichi; Nucleosides, Nucleotides & Nucleic Acids, (2006), 25 (7), 719-734, Caplus
(3) Wnuk, Stanislaw F; Journal of Organic Chimi, (2002), 67 (6), 1816-1819, Caplus
(4) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35 (8), 410-425, Caplus
(5) Marumoto, Ryuji; Takeda Kenkyusho Nenpo, (1967), 26, 21-3, Caplus
(6) Krizmanic, Irena; Tetraedron, (2003), 59 (23), 4047-4057, Caplus
(7) Brown, DM; Journal of Chemical Society, (1958), 3035-8, Caplus
(8) li, heting; Kominikasyon sentetik, (2006), 36 (14), 1933-1940, Caplus
(9) Codington, John F; Journal of American Chemical Society, (1961), 83, 5030-1, Caplus
Spèktr ki disponib
1 H NMR
13 C NMR
IR
Spèktr ki disponib
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 | 7.66 | Ph 1; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 2; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 3; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 4; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 5; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 6; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 7; Tan: 25 ° C | (1) ACD |
Ka | 7.66 | pH 8; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Ka | 7.66 | pH 9; Tan: 25 ° C | (1) ACD |
Ka | 7.64 | pH 10; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | Ph 1; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 2; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 3; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | -0.91 | pH 10; Tan: 25 ° C | (1) ACD |
logp | -0.906 ± 0.555 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 4.7 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.7 g/l | PH dlo unbuffered 6.91; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 0.021 mol/L | Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | Ph 1; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 5; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 6; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Solubilite molè | 0.021 mol/L | pH 7; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 0.021 mol/L | PH dlo unbuffered 6.91; Tan: 25 ° C | (1) ACD |
Pwa molekilè | 226.19 | ||
pka | 12.55 ± 0.40 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | -4.68 ± 0.60 | Pifò debaz tanperati: 25 ° C | (1) ACD |
Presyon vapè | 3.04 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 | 2.01 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
Volim molè | 112.3 ± 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 | -0.906 ± 0.555 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 226.19 |
(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 | 456.3 ± 55.0 ° C | Peze: 760 Torr | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Enthalpy nan vaporizasyon | 82.62 ± 6.0 kJ/mol | Peze: 760 Torr | (1) ACD |
Pwen flash | 229.8 ± 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
1 H NMR
13 C NMR
Kòd Deklarasyon Sous Deklarasyon | |
H302 danjere si vale | Ewopeyen Ajans Chimik (ECHA) Klasifikasyon & Etikèt Envantè - Notifye Klasifikasyon ak Etikèt - Notifikasyon ki pi komen, Ajans Chimik Ewopeyen an (ECHA) Klasifikasyon & Envantè etikèt - Notifye Klasifikasyon ak Etikèt - Notifikasyon ki pi grav |