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
Pwopriyete fizik kle yo | Valè | Kondisyon |
Pwa molekilè | 240.21 | - |
Pwen fizyon (eksperimantal) | 218 °C | Sòlvan: Etanòl; Isopropanol |
Pwen bouyi (Prevwa) | 452.0±55.0 °C | Press: 760 Torr |
Dansite (Prevwa) | 1.88±0.1 g/cm3 | Tanperati: 20 °C; Press: 760 Torr |
pKa (Prevwa) | 12.56±0.60 | Tanperati ki pi asid: 25 °C |
SORI Kanonik
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
Souri izomerik
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] pirimidin-6-yon (ACI);
6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-yon, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI); 6H-Furo
[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-yon, 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- 22 ADN reklame; 12: PN: US20040005570 PAJ: 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
Pwopriyete | 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 the Brazilian Chemical Society, (2015), 26 (4), 816-821, CAplus
(2) Takatsuki, Ken-ichi; Nukleozid, Nucleotides & Asid Nukleik, (2006), 25 (7), 719-734, CAplus
(3) Manoharan, Moutya; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus
Spectre ki disponib
1H RMN
13C RMN
Etero RMN
Mass
Pwopriyete ki disponib
Byolojik
Chimik
Dansite
Lipinski
Estrikti ki gen rapò
Tèmik
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)
Pwopriyete | Valè | Kondisyon | Sous |
Koc | 12.9 | pH 1; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 2; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 3; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 4; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 5; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 6; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 7; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 8; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 9; Tanperati: 25 °C | (1) ACD |
Koc | 12.9 | pH 10; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 1; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 2; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 3; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 4; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 5; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 6; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 7; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 8; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 9; Tanperati: 25 °C | (1) ACD |
logD | -0.49 | pH 10; Tanperati: 25 °C | (1) ACD |
Pwopriyete | Valè | Kondisyon | Sous |
logP | -0.491±0.556 | Tanperati: 25 °C | (1) ACD |
Mass Intrinsèque Solibilite | 3.1 g/L | Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
Solibilite mas | 3.1 g/L | Dlo san tampon pH 6.94; Tanperati: 25 °C | (1) ACD |
Solibilite intrinsèque molè | 0.013 mol/L | Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
Solibilite molè | 0.013 mol/L | Dlo san tampon pH 6.94; Tanperati: 25 °C | (1) ACD |
Pwa molekilè | 240.21 | ||
pKa | 12.56±0.60 | Tanperati ki pi asid: 25 °C | (1) ACD |
pKa | -4.36±0.60 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
Presyon vapè | 4.54 x 10-10 Torr | Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Pwopriyete | Valè | Kondisyon | Sous |
Dansite | 1.88±0.1 g/cm3 | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
Volim molè | 127.5±7.0 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 | 3 | (1) ACD | |
H Aseptè | 7 | (1) ACD | |
H Donatè | 2 | (1) ACD | |
H Sòm donatè/akseptè | 9 | (1) ACD | |
logP | -0.491±0.556 | Tanperati: 25 °C | (1) ACD |
Pwa molekilè | 240.21 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Pwopriyete | Valè | Sous Kondisyon |
Zòn Sifas Polè | 91.6 A2 | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Pwopriyete | Valè | Kondisyon | Sous |
Pwen bouyi | 452.0±55.0 °C | Press: 760 Torr | (1) ACD |
Entalpi nan Vaporizasyon | 82.04±6.0 kJ/mol | Press: 760 Torr | (1) ACD |
Flash Point | 227.2±31.5 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN