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)

produi

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)

Enfòmasyon debaz:


Detay Product

Tags pwodwi

Detay sibstans

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

Lòt non ak idantifyan

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 eksperimantal

Pwopriyete ki disponib
Optik ak simaye
Tèmik

Optik ak scatering

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

Tèmik

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

Espèk eksperimantal

Spèktr ki disponib
1 H NMR
13 C NMR
IR
Spèktr ki disponib
Mas

Prevwa pwopriyete

Pwopriyete ki disponib
Biolojik
Chimik
Densite
Lipinski
Estrikti ki gen rapò
Tèmik

Biolojik

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)

Chimik

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)

Densite

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)

Lipinski

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)

Estrikti ki gen rapò

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)

Tèmik

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)

Prevwa spèktr

Spèktr ki disponib
1 H NMR
13 C NMR

Deklarasyon danje GHS

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


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