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)

produi

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)

Enfòmasyon debaz:


Detay Product

Tags pwodwi

Detay sibstans

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

Lòt non ak idantifyan

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 eksperimantal

Pwopriyete ki disponib
Tèmik

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

Espèk eksperimantal

Spèktr Availabl
1 H NMR
13 C NMR
Etero nmr
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 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)

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 -0.491 ± 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)

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 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)

Prevwa spèktr

Spèktr ki disponib ⁿ
1 H NMR
13 C NMR


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