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C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

productum

C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Imago Praecipua.
  • C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

Notitiae Fundamentales:


Detalia Producti

Etiquettae Productarum

Proprietates physicae

Proprietates Physicae Claves Valor Conditio
Pondus Moleculare 528.55 -
Punctum Liquefactionis (Experimentale) 129.5-130°C -
Punctum Ebullitionis (Praedictum) 688.2±65.0°C Prelum: 760 Torr
Densitas (Praedicta) 1.35±0.1 g/cm³ Temperatura: 20°C; Pressio: 760 Torr
pKa (Praedictum) 12.51±0.40 Temperatura Acida Maxima: 25°C

Alia Nomina et Identificatoria

SMILES Canonici O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
SMILES Isomerica C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,/*1-4H,18H2/26-28.
Clavis InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
Duo Alia Nomina Huius Substantiae
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-onum (ACI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-onum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-

tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)

Proprietates Experimentales

Proprietates praesto
Thermalis

Thermalis

Possessio Valor Conditio Fons
Punctum Liquefactionis 129.5-130°C (1) CAS

(1) Szlenkier, Maurycy; Nucleosida, Nucleotida et Acida Nucleica, (2016), 35(8), 410-425, CAplus.

Spectra Experimentalia

Spectra praesto sunt
1H NMR
13C NMR
IR
Missa

Proprietates Praedictae

Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
Thermalis

Biologicus

Possessio Valor Conditio Fons
Factor Bioconcentrationis 1360 pH 1; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 2; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 3; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 4; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 5; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 6; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 7; Temperatura: 25°C (1) ACD

 

Possessio Valor Conditio Fons
Factor Bioconcentrationis 1360 pH 8; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1360 pH 9; Temperatura: 25°C (1) ACD
Factor Bioconcentrationis 1350 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 6080 pH 1; Temperatura: 25°C (1) ACD
Koc 6080 pH 2; Temperatura: 25°C (1) ACD
Koc 6080 pH 3; Temperatura: 25°C (1) ACD
Koc 6080 pH 4; Temperatura: 25°C (1) ACD
Koc 6080 pH 5; Temperatura: 25°C (1) ACD
Koc 6080 pH 6; Temperatura: 25°C (1) ACD
Koc 6080 pH 7; Temperatura: 25°C (1) ACD
Koc 6080 pH 8; Temperatura: 25°C (1) ACD
Koc 6070 pH 9; Temperatura: 25°C (1) ACD
Koc 6060 pH 10; Temperatura: 25°C (1) ACD
logD 4.42 pH 1; Temperatura: 25°C (1) ACD
logD 4.42 pH 2; Temperatura: 25°C (1) ACD
logD 4.42 pH 3; Temperatura: 25°C (1) ACD
logD 4.42 pH 4; Temperatura: 25°C (1) ACD
logD 4.42 pH 5; Temperatura: 25°C (1) ACD
logD 4.42 pH 6; Temperatura: 25°C (1) ACD
logD 4.42 pH 7; Temperatura: 25°C (1) ACD
logD 4.42 pH 8; Temperatura: 25°C (1) ACD
logD 4.42 pH 9; Temperatura: 25°C (1) ACD
logD 4.42 pH 10; Temperatura: 25°C (1) ACD
logP 4.424±0.618 Temperatura: 25°C (1) ACD
Solubilitas Intrinseca Massae 5.8 × 10⁻⁴ g/L Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 1; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 2; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 3; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 4; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 5; Temperatura: 25°C (1) ACD

 

Possessio Valor Conditio Fons
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 6; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 7; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 8; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 9; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L pH 10; Temperatura: 25°C (1) ACD
Solubilitas Massae 5.8 × 10⁻⁴ g/L Aqua non tamponata pH 7.00; Temperatura: 25°C (1) ACD
Solubilitas Intrinseca Molaris 1.1 × 10⁻⁶ mol/L Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 1; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 2; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 3; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 4; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 5; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 6; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 7; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 8; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 9; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L pH 10; Temperatura: 25°C (1) ACD
Solubilitas Molaris 1.1 × 10⁻⁶ mol/L Aqua non tamponata pH 7.00; Temperatura: 25°C (1) ACD
Pondus Moleculare 528.55
pKa 12.51±0.40 Temperatura Acida Maxima: 25°C (1) ACD
pKa -4.70±0.60 Temperatura Maxima Fundamentalis: 25°C (1) ACD
Pressio Vaporis 6.91 × 10-20 Torr Temperatura: 25°C (1) ACD

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

Densitas

Possessio Valor Conditio Fons
Densitas 1.35±0.1 g/cm³ Temperatura: 20°C; Pressio: 760 Torr (1) ACD
Volumen Molare 389.8±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 9 (1) ACD

 

Possessio Valor Conditio Fons
Acceptores H 9 (1) ACD
Donatores H 1 (1) ACD
Summa Donatoris/Acceptoris H 10 (1) ACD
logP 4.424±0.618 Temperatura: 25°C (1) ACD
Pondus Moleculare 528.55

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

Structurae Relata

Possessio Valor

Conditio

 Fons
Area Superficialis Polaris 99.1 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 688.2±65.0°C Prelum: 760 Torr (1) ACD
Enthalpia Vaporizationis 105.96±3.0 kJ/mol Prelum: 760 Torr (1) ACD
Punctum Inflammationis 370.0±34.3°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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