![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,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![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) Featured duab](https://cdn.globalso.com/nvchem/C9H10N2O5-6H-Furo.png)
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,3R,3aS,9aR)- (9CI, ACI)
CAS Registry Number
3736-77-4 ib
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 226.19 Nws | - |
| Melting Point (Kev sim) | 234-235 ° C | - |
| Boiling Point (Predicted) | 456.3 ± 55.0 ° C | Xov: 760 Torr |
| Density (Tswv Ntuj) | 2.01 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 12.55 ± 0.40 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomeric SMILES
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 Key
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Lwm lub npe rau cov khoom no
(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-6H-furo[2′,3′:4,5]oxazolo[3,2] -a]pyrimidin-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)- (6CI) , 7 TSI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, [ 2R-(2α,3β,3aβ,9aβ)]- (ZCI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]
pyrimidin-6-one, 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
Cov khoom muaj
Optical thiab Scattering
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Optical Rotatory zog | -19 deg | Cov kuab tshuaj: Methanol; 589.3nm ;ua. Kub: 26 ° C | (1) CAS |
(1) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Melting Point | 250-253 ° C | (1) CAS | |
| Melting Point | 246 ° C | Cov kuab tshuaj: Ethanol; Isopropanol | (2) CAS |
| Melting Point | 242-245 ° C | (3) CAS | |
| Melting Point | 242-243 ° C | (4) CAS | |
| Melting Point | 236-238 ° C (decomp) | (5) CAS | |
| Melting Point | 234 ° C | (6) CAS | |
| Melting Point | 234-235 ° C | (7) CAS | |
| Melting Point | 233-234 ° C (decomp) | Cov kuab tshuaj: Methanol | (8) CAS |
| Melting Point | Saib Daim Ntawv Qhia Tag Nrho | (9) CAS |
(1) Lin, Kun-I. Phau ntawv Journal of the Chinese Chemical Society (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.; Phau ntawv Journal of Organic Chemistry, (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; Tetrahedron, (2003), 59(23), 4047-4057, CAplus
(7) Brown, DM; Phau ntawv Journal of the Chemical Society, (1958), 3035-8, CAplus
(8) Li, Heting; Synthetic Communications, (2006), 36(14), 1933-1940, CAplus
(9) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
Spectra muaj
1 H NMR
13 C NMR
IR
Spectra muaj
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 | 7.66 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 7.66 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 7.66 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 7.64 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 1; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | -0.91 Nws | pH 10; Kub: 25 ° C | (1) ACD |
| logP | -0.906 ± 0.555 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 4.7 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 g / L | Unbuffered Dej pH 6.91; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 0.021 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 0.021 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.021 mol / L | Unbuffered Dej pH 6.91; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 226.19 Nws | ||
| pKa | 12.55 ± 0.40 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -4.68 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 3.04 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 | 2.01 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 112.3 ± 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 | -0.906 ± 0.555 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 226.19 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 | 456.3 ± 55.0 ° C | Xov: 760 Torr | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Enthalpy ntawm Vaporization | 82.62 ± 6.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 229.8 ± 31.5 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
| Code Hazard Statement Source | |
| H302 Ua phem yog tias nqos | European Chemical Agency (ECHA) Classification & Labelling Cov Khoom Muag - Cov ntawv ceeb toom kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
![C17H19N3O6 Thymidine, α -oxo- α -[(phenylmethyl)amino]- (ACI)](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine-300x300.png)
![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)](https://cdn.globalso.com/nvchem/C10H12N2O5-6H-Furo-300x300.jpg)
