C9H10N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-imwe, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3 R,3aS,9aR)- (9CI, ACI)

chigadzirwa

C9H10N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-imwe, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3 R,3aS,9aR)- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Nyaya Yezvinhu

CAS Registry Nhamba

3736-77-4

Zvinhu Zvinokosha Zvemuviri Value Condition
Molecular Weight 226.19 -
Melting Point (Yekuedza) 234-235 °C -
Boiling Poindi (Yakafanotaurwa) 456.3±55.0 °C Dhinda: 760 Torr
Density (zvakafanotaurwa) 2.01±0.1 g/cm3 Tembiricha: 20 °C; Dhinda: 760 Torr
pKa (Zvakafanotaurwa) 12.55±0.40 Yakanyanya Acid Temp: 25 °C

Mamwe Mazita Nezviziviso

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 Mamwe Mazita eChinhu ichi
(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-one (ACI); 6H-Furo[2′, 3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- (6CI , 7CI); 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

Experimental Properties

Properties iripo
Optical uye Kuparadzira
Thermal

Optical uye Scatering

Property Value Condition Source
Optical Rotatory Power -19 deg Solvent: Methanol; λ: 589.3 nm; Tembiricha: 26 °C (1) CAS

(1) Codington, John F.; Nyaya yeAmerican Chemical Society, (1961), 83, 5030-1, CAplus

Thermal

Property Value Condition Source
Melting Point 250-253 °C   (1) CAS
Melting Point 246 °C Solvent: 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) Solvent: Methanol (8) CAS
Melting Point Ona Rugwaro Rwakazara   (9) CAS

(1) Lin, Kun-I.; Nyaya yeChinese 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.; Nyaya yeOrganic 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; Nyaya yeChemical Society, (1958), 3035-8, CAplus

(8) Li, Heting; Synthetic Communications, (2006), 36(14), 1933-1940, CAplus

(9) Codington, John F.; Nyaya yeAmerican Chemical Society, (1961), 83, 5030-1, CAplus

Experimental Spectra

Spectra iripo
1 H NMR
13 C NMR
IR
Spectra iripo
Misa

Predicted Properties

Properties iripo
Biological
Chemical
Density
Lipinski
Chimiro Chinoenderana
Thermal

Biological

Property Value Condition Source
Bioconcentration Factor 1.0 pH 1; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 2; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 3; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 4; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 5; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 6; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 7; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 8; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 9; Tembiricha: 25 °C (1) ACD
Bioconcentration Factor 1.0 pH 10; Tembiricha: 25 °C (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Property Value Condition Source
Koc 7.66 pH 1; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 2; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 3; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 4; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 5; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 6; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 7; Tembiricha: 25 °C (1) ACD
Koc 7.66 pH 8; Tembiricha: 25 °C (1) ACD

 

Property Value Condition Source
Koc 7.66 pH 9; Tembiricha: 25 °C (1) ACD
Koc 7.64 pH 10; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 1; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 2; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 3; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 4; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 5; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 6; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 7; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 8; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 9; Tembiricha: 25 °C (1) ACD
logD -0.91 pH 10; Tembiricha: 25 °C (1) ACD
logP -0.906±0.555 Tembiricha: 25 °C (1) ACD
Mass Intrinsic Solubility 4.7 g/L Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 1; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 2; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 3; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 4; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 5; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 6; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 7; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 8; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 9; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L pH 10; Tembiricha: 25 °C (1) ACD
Mass Solubility 4.7 g/L Unbuffered Mvura pH 6.91; Tembiricha: 25 °C (1) ACD
Molar Intrinsic Solubility 0.021 mol/L Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 1; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 2; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 3; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 4; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 5; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 6; Tembiricha: 25 °C (1) ACD

 

Property Value Condition Source
Molar Solubility 0.021 mol/L pH 7; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 8; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 9; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L pH 10; Tembiricha: 25 °C (1) ACD
Molar Solubility 0.021 mol/L Unbuffered Mvura pH 6.91; Tembiricha: 25 °C (1) ACD
Molecular Weight 226.19    
pKa 12.55±0.40 Yakanyanya Acid Temp: 25 °C (1) ACD
pKa -4.68±0.60 Yakanyanya Kunyanya Kudziya: 25 °C (1) ACD
Vapor Pressure 3.04 x 10-10 Torr Tembiricha: 25 °C (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Density

Property Value Condition Source
Density 2.01±0.1 g/cm3 Tembiricha: 20 °C; Dhinda: 760 Torr (1) ACD
Molar Volume 112.3±7.0 cm3/mol Tembiricha: 20 °C; Dhinda: 760 Torr (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Value Condition Source
Zvakasununguka Zvisungo Zvinotenderera 3 (1) ACD
H Vagamuchiri 7 (1) ACD
H Vanopa 2 (1) ACD
H Donor/Acceptor Sum 9 (1) ACD
logP -0.906±0.555 Tembiricha: 25 °C (1) ACD
Molecular Weight 226.19

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chimiro Chinoenderana

Property Value Condition Source
Nzvimbo yePolar Surface 91.6 A2 (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Thermal

Property Value Condition Source
Boiling Point 456.3±55.0 °C Dhinda: 760 Torr (1) ACD

 

Property Value Condition Source
Enthalpy yeVaporization 82.62±6.0 kJ/mol Dhinda: 760 Torr (1) ACD
Flash Point 229.8±31.5 °C   (1) ACD

(1) Yakaverengwa uchishandisa Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra iripo
1 H NMR
13 C NMR

GHS Hazard Statements

Code Hazard Statement Source
H302 Zvinokuvadza kana ikamedzwa European Chemical Agency (ECHA) Classification & Labelling

Inventory - Yakaziviswa kupatsanurwa uye kunyora - yakajairika zviziviso, European Chemical Agency (ECHA)

Classification&Labelling Inventory - Yakaziviswa kupatsanurwa uye kunyora - zvakanyanya kukomba zviziviso


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