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)
CAS Registry Number
22423-26-3
Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
Molecular Luj | 240.21 Nws | - |
Melting Point (Kev sim) | 218 ° C | Cov kuab tshuaj: Ethanol; Isopropanol |
Boiling Point (Predicted) | 452.0 ± 55.0 ° C | Xov: 760 Torr |
Ceev (Predicted) | 1.88 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
pKa (Predicted) | 12.56 ± 0.60 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
Isomeric SMILES
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 Key
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Lwm lub npe rau cov khoom no
(2R,3 R,3a ibS,9a ibR2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-6H-furo[2',3':4,5]oxazolo[3,2-apyrimidin-6-ib (ACI);
6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6CI, 7CI, 8CI); 6H-Furo
[2',3':4,5]oxazolo[3,2-aPyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2]R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 PAGE: 18 thov DNA; 12: PN: US20040005565 PAGE: 17- 22 thov DNA; 12: PN: US20040005570 PAGE: 18 thov DNA; 12: PN: US20040006029 PAGE: 21 thov DNA; 12: PN: US20040014051 PAGE: 21 thov DNA; 1: PN: WO20050 06958 PAGE: 59 thov DNA; 2,2′ -Anhydro(1- β -D-arabinofuranosyl) - 5-methyluracil; 3: PN: WO2005007825 PAGE: 59 thov DNA; 84: PN: US20040005707 PAGE: 18 thov DNA; 9: PN: US20040014048 PAGE: 19 thov DNA; 9: PN: US20040014049 PAGE: 19
thov DNA;O2,2′ -Anhydro-5-methyluridine; O2,2′ -Anhydro-5-methyluridine; TIAB SA 112690
Cov khoom muaj
Kub
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Melting Point | 240-242 ° C | (1) CAS | |
Melting Point | 218 ° C | Cov kuab tshuaj: Ethanol; Isopropanol | (2) CAS |
Melting Point | Saib Daim Ntawv Qhia Tag Nrho | (3) CAS | |
Melting Point | Saib Daim Ntawv Qhia Tag Nrho | (4) CAS |
(1) Oliveira, Maralise P.; Phau ntawv Journal of the Brazilian Chemical Society, (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
Spectra muaj
1 H NMR
13 C NMR
Hetero NMR
Pawg
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
Kub
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Bioconcentration Factor | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 3; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 4; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 5; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 6; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Koc | 12.9 ib | pH 1; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 2; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 3; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 4; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 5; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 6; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 7; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 8; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 9; Kub: 25 ° C | (1) ACD |
Koc | 12.9 ib | pH 10; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 1; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 2; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 3; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 4; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 5; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 6; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 7; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 8; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 9; Kub: 25 ° C | (1) ACD |
logD | -0.49 Nws | pH 10; Kub: 25 ° C | (1) ACD |
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
logP | -0.491 ± 0.556 | Kub: 25 ° C | (1) ACD |
Mass Intrinsic Solubility | 3.1g / L | Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 1; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 2; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 3; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 4; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 5; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 6; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 7; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 8; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 9; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | pH 10; Kub: 25 ° C | (1) ACD |
Loj Solubility | 3.1g / L | Unbuffered Dej pH 6.94; Kub: 25 ° C | (1) ACD |
Molar Intrinsic Solubility | 0.013 mol / L | Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.013 mol / L | Unbuffered Dej pH 6.94; Kub: 25 ° C | (1) ACD |
Molecular Luj | 240.21 Nws | ||
pKa | 12.56 ± 0.60 | Feem ntau acidic kub: 25 ° C | (1) ACD |
pKa | -4.36 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
Vapor Siab | 4.54 x 10-10 Torr | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Qhov ntom | 1.88 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
Molar Volume | 127.5 ± 7.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Dawb Rotatable Bonds | 3 | (1) ACD | |
H Txais | 7 | (1) ACD | |
H Pub | 2 | (1) ACD | |
H Pub/Acceptor Sum | 9 | (1) ACD | |
logP | -0.491 ± 0.556 | Kub: 25 ° C | (1) ACD |
Molecular Luj | 240.21 Nws |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Khoom | Tus nqi | Cov xwm txheej Source |
Polar Surface Area | 91,6a 2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Boiling Point | 452.0 ± 55.0 ° C | Xov: 760 Torr | (1) ACD |
Enthalpy ntawm Vaporization | 82.04 ± 6.0 kJ/mol | Xov: 760 Torr | (1) ACD |
Flash Point | 227.2 ± 31.5 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj ⁿ
1 H NMR
13 C NMR