C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroksy-, (2R,3R,3aS,9aR)- (9CI, ACI)

produkt

C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroksy-, (2R,3R,3aS,9aR)- (9CI, ACI)

Basisynformaasje:


Produktdetail

Produktlabels

Fysyske eigenskippen

Wichtige fysike eigenskippen Wearde Betingst
Molekulêr gewicht 528.55 -
Smeltpunt (eksperiminteel) 129,5-130 °C -
Siedpunt (foarsein) 688,2±65,0 °C Druk: 760 Torr
Dichtheid (foarsein) 1,35 ± 0,1 g/cm3 Temp: 20 °C; Druk: 760 Torr
pKa (Foarsein) 12.51±0.40 Soerste temperatuer: 25 °C

Oare nammen en identifikaasjes

Kanonike SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomere SMILES 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
YnChI
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/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI-kaai
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Oare nammen foar dizze stof
(2R,3R,3aS,9aR)-2-[[Bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on (ACI); 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-

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

Eksperimintele eigenskippen

Beskikbere eigenskippen
Termysk

Termysk

Besit Wearde Betingst Boarne
Smeltpunt 129,5-130 °C (1) CAS

(1) Szlenkier, Maurycy; Nukleosiden, Nukleotiden & Nukleïnezuren, (2016), 35(8), 410-425, CAplus

Eksperimintele spektra

Spektra beskikber
1H NMR
13C NMR
IR
Mis

Foarseine eigenskippen

Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre
Termysk

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 1360 pH 1; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 2; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 3; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 4; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 5; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 6; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 7; Temperatuer: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 1360 pH 8; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1360 pH 9; Temperatuer: 25 °C (1) ACD
Biokonsintraasjefaktor 1350 pH 10; Temperatuer: 25 °C (1) ACD

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

Gemysk

Besit Wearde Betingst Boarne
Koc 6080 pH 1; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 2; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 3; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 4; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 5; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 6; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 7; Temperatuer: 25 °C (1) ACD
Koc 6080 pH 8; Temperatuer: 25 °C (1) ACD
Koc 6070 pH 9; Temperatuer: 25 °C (1) ACD
Koc 6060 pH 10; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 1; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 2; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 3; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 4; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 5; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 6; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 7; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 8; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 9; Temperatuer: 25 °C (1) ACD
logD 4.42 pH 10; Temperatuer: 25 °C (1) ACD
logP 4.424±0.618 Temperatuer: 25 °C (1) ACD
Massa yntrinsike oplosberens 5,8 x 10-4 g/L Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 1; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 2; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 3; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 4; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 5; Temperatuer: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Massa-oplosberens 5,8 x 10-4 g/L pH 6; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 7; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 8; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 9; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L pH 10; Temperatuer: 25 °C (1) ACD
Massa-oplosberens 5,8 x 10-4 g/L Unbufferd wetter pH 7.00; Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 1,1 x 10-6 mol/L Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 1; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 2; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 3; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 4; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 5; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 6; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 7; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 8; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 9; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L pH 10; Temperatuer: 25 °C (1) ACD
Molêre oplosberens 1,1 x 10-6 mol/L Unbufferd wetter pH 7.00; Temp: 25 °C (1) ACD
Molekulêr gewicht 528.55
pKa 12.51±0.40 Soerste temperatuer: 25 °C (1) ACD
pKa -4,70±0,60 Meast basistemperatuer: 25 °C (1) ACD
Dampdruk 6,91 x 10-20 Torr Temperatuer: 25 °C (1) ACD

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

Dichtheid

Besit Wearde Betingst Boarne
Dichtheid 1,35 ± 0,1 g/cm3 Temp: 20 °C; Druk: 760 Torr (1) ACD
Molêr folume 389,8±7,0 cm3/mol Temp: 20 °C; Druk: 760 Torr (1) ACD

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

Lipinski

Besit Wearde Betingst Boarne
Frij rotearbere obligaasjes 9 (1) ACD

 

Besit Wearde Betingst Boarne
H-akseptors 9 (1) ACD
H Donateurs 1 (1) ACD
H Donor/Akseptor Som 10 (1) ACD
logP 4.424±0.618 Temperatuer: 25 °C (1) ACD
Molekulêr gewicht 528.55

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

Struktuer relatearre

Besit Wearde

Betingst

Boarne
Poaloerflak 99.1 A2 (1) ACD

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

Termysk

Besit Wearde Betingst Boarne
Siedpunt 688,2±65,0 °C Druk: 760 Torr (1) ACD
Enthalpy fan ferdamping 105,96 ± 3,0 kJ/mol Druk: 760 Torr (1) ACD
Flitspunt 370,0 ± 34,3 °C (1) ACD

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

Foarseine spektra

Spektra beskikber
1H NMR
13C NMR


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