C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2R,3R,3aS,9aR)- (9Cl, ACI)

productum

C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2R,3R,3aS,9aR)- (9Cl, ACI)

Notitiae Fundamentales:


Detalia Producti

Etiquettae Productarum

Detalia Substantiae

Numerus Registri CAS

22423-26-3

Proprietates Physicae Claves Valor Conditio
Pondus Moleculare 240.21 -
Punctum Liquefactionis (Experimentale) 218°C Solvens: Ethanolum; Isopropanolum
Punctum Ebullitionis (Praedictum) 452.0±55.0°C Prelum: 760 Torr
Densitas (Praedicta) 1.88±0.1 g/cm³ Temperatura: 20°C; Pressio: 760 Torr
pKa (Praedictum) 12.56±0.60 Temperatura Acida Maxima: 25°C

Alia Nomina et Identificatoria

Subrisus Canonici

O = C1N = C2OC3C(O)C(OC3N2C = C1C)CO

Subrisus Isomerici

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

Clavis InChI

WLLOAUCNUMYOQI-JAGXHNFQSA-N

XVII Alia Nomina Huius Substantiae

(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]pyrimidinum-6-onum (ACI);

6H-Furo[2′,3′:4,5] oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl- (6Cl, 7Cl, 8Cl); 6H-Furo

[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);

11: PN: US20040014699 PAGINA: 18 DNA vindicatum; 12: PN: US20040005565 PAGINA: 17-22 DNA vindicatum; 12: PN: US20040005570 PAGINA: 18 DNA vindicatum; 12: PN: US20040006029 PAGINA: 21 DNA vindicatum; 12: PN: US20040014051 PAGINA: 21 DNA vindicatum; 1: PN: WO20050 06958 PAGINA: 59 DNA vindicatum; 2,2′-Anhydro(1-β-D-arabinofuranosyl)-5-methyluracilum; 3: PN: WO2005007825 PAGINA: 59 DNA vindicatum; 84: PN: US20040005707 PAGINA: 18 DNA vindicatum; 9: PN: US20040014048 PAGINA: 19 DNA vindicatum; 9: PN: US20040014049 PAGINA: 19

ADN vindicatum;O2,2′-Anhydro-5-methyluridinum; O2,2′-Anhydro-5-methyluridinum; TK 112690

Proprietates Experimentales

Proprietates praesto
Thermalis

Thermalis

Possessio Valor Conditio Fons
Punctum Liquefactionis 240-242°C (1) CAS
Punctum Liquefactionis 218°C Solvens: Ethanolum; Isopropanolum (2) CAS
Punctum Liquefactionis Vide Textum Integrum (3) CAS
Punctum Liquefactionis Vide Textum Integrum (4) CAS

(1) Oliveira, Maralise P.; Acta Societatis Chemicae Brasilianae, (2015), 26(4), 816-821, CAplus.

(2) Takatsuki, Ken-ichi; Nucleosida, Nucleotida et Acida Nucleica, (2006), 25(7), 719-734, CAplus.

(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus

(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus.

Spectra Experimentalia

Spectra praesto sunt
1H NMR
13C NMR
Hetero NMR
Missa

Proprietates Praedictae

Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
Thermalis

Biologicus

Possessio Valor Conditio Fons
Factor Bioconcentrationis 1.0 pH 1; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 2; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 3; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 4; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 5; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 6; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 7; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 8; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 9; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1.0 pH 10; Temperatura: 25°C (1) ACD

(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Chemica

Possessio Valor Conditio Fons
Koc 12.9 pH 1; Temperatura: 25°C (1) ACD
Koc 12.9 pH 2; Temperatura: 25°C (1) ACD
Koc 12.9 pH 3; Temperatura: 25°C (1) ACD
Koc 12.9 pH 4; Temperatura: 25°C (1) ACD
Koc 12.9 pH 5; Temperatura: 25°C (1) ACD
Koc 12.9 pH 6; Temperatura: 25°C (1) ACD
Koc 12.9 pH 7; Temperatura: 25°C (1) ACD
Koc 12.9 pH 8; Temperatura: 25°C (1) ACD
Koc 12.9 pH 9; Temperatura: 25°C (1) ACD
Koc 12.9 pH 10; Temperatura: 25°C (1) ACD
logD -0.49 pH 1; Temperatura: 25°C (1) ACD
logD -0.49 pH 2; Temperatura: 25°C (1) ACD
logD -0.49 pH 3; Temperatura: 25°C (1) ACD
logD -0.49 pH 4; Temperatura: 25°C (1) ACD
logD -0.49 pH 5; Temperatura: 25°C (1) ACD
logD -0.49 pH 6; Temperatura: 25°C (1) ACD
logD -0.49 pH 7; Temperatura: 25°C (1) ACD
logD -0.49 pH 8; Temperatura: 25°C (1) ACD
logD -0.49 pH 9; Temperatura: 25°C (1) ACD
logD -0.49 pH 10; Temperatura: 25°C (1) ACD

 

Possessio Valor Conditio Fons
logP -0.491±0.556 Temperatura: 25°C (1) ACD
Solubilitas Intrinseca Massae 3.1 g/L Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 1; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 2; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 3; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 4; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 5; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 6; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 7; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 8; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 9; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L pH 10; Temperatura: 25°C (1) ACD
Solubilitas Massae 3.1 g/L Aqua non tamponata pH 6.94; Temperatura: 25°C (1) ACD
Solubilitas Intrinseca Molaris 0.013 mol/L Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 1; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 2; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 3; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 4; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 5; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 6; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 7; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 8; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 9; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L pH 10; Temperatura: 25°C (1) ACD
Solubilitas Molaris 0.013 mol/L Aqua non tamponata pH 6.94; Temperatura: 25°C (1) ACD
Pondus Moleculare 240.21    
pKa 12.56±0.60 Temperatura Acida Maxima: 25°C (1) ACD
pKa -4.36±0.60 Temperatura Maxima Fundamentalis: 25°C (1) ACD
Pressio Vaporis 4.54 × 10⁻⁵ Torr Temperatura: 25°C (1) ACD

(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Possessio Valor Conditio Fons
Densitas 1.88±0.1 g/cm³ Temperatura: 20°C; Pressio: 760 Torr (1) ACD
Volumen Molare 127.5±7.0 cm³/mol Temperatura: 20°C; Pressio: 760 Torr (1) ACD

(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Possessio Valor Conditio Fons
Obligationes libere rotabiles 3   (1) ACD
Acceptores H 7   (1) ACD
Donatores H 2   (1) ACD
Summa Donatoris/Acceptoris H 9   (1) ACD
logP -0.491±0.556 Temperatura: 25°C (1) ACD
Pondus Moleculare 240.21    

(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Structurae Relata

Possessio Valor Fons Conditionis
Area Superficialis Polaris 91.6 A2 (1) ACD

(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Thermalis

Possessio Valor Conditio Fons
Punctum Ebullitionis 452.0±55.0°C Prelum: 760 Torr (1) ACD
Enthalpia Vaporizationis 82.04±6.0 kJ/mol Prelum: 760 Torr (1) ACD
Punctum Inflammationis 227.2±31.5°C   (1) ACD

(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Spectra Praedicta

Spectra praesto sunt
1H NMR
13C NMR


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