C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R)-, (9R)CI

Pangunahing Impormasyon:

Detalye ng Produkto

Mga Tag ng Produkto

Mga katangiang pisikal

Pangunahing Pisikal na Katangian	Halaga	Kundisyon
Molekular na Timbang	528.55	-
Melting Point (Eksperimento)	129.5-130 °C	-
Boiling Point (Hulaan)	688.2±65.0 °C	Pindutin ang: 760 Torr
Densidad (Hula)	1.35±0.1 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr
pKa (Hula)	12.51±0.40	Pinakamaasim na Temp: 25 °C

Iba pang Pangalan at Identifier

Canonical 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
Isomeric 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
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/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
Susi ng InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Iba pang Pangalan para sa Substansyang ito
(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-one (ACI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-

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

Mga Eksperimental na Katangian

Available ang mga property

Thermal

Thermal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Punto ng Pagkatunaw	129.5-130 °C	(1) CAS

(1) Szlenkier, Maurycy; Mga Nucleoside, Nucleotides at Nucleic Acids, (2016), 35(8), 410-425, CAplus

Eksperimental na Spectra

Available ang spectra

1H NMR

13C NMR

Ang misa

Mga Hinulaang Katangian

Available ang mga property

Biyolohikal

Kemikal

Densidad

Lipinski

Kaugnay na Istruktura

Thermal

Biyolohikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Salik ng Bioconcentration	1360	pH 1; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 2; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 3; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 4; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 5; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 6; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 7; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Salik ng Bioconcentration	1360	pH 8; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1360	pH 9; Temp: 25 °C	(1) ACD
Salik ng Bioconcentration	1350	pH 10; Temp: 25 °C	(1) ACD

Kemikal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Sinabi ni Koc	6080	pH 1; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 2; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 3; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 4; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 5; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 6; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 7; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6080	pH 8; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6070	pH 9; Temp: 25 °C	(1) ACD
Sinabi ni Koc	6060	pH 10; Temp: 25 °C	(1) ACD
talaD	4.42	pH 1; Temp: 25 °C	(1) ACD
talaD	4.42	pH 2; Temp: 25 °C	(1) ACD
talaD	4.42	pH 3; Temp: 25 °C	(1) ACD
talaD	4.42	pH 4; Temp: 25 °C	(1) ACD
talaD	4.42	pH 5; Temp: 25 °C	(1) ACD
talaD	4.42	pH 6; Temp: 25 °C	(1) ACD
talaD	4.42	pH 7; Temp: 25 °C	(1) ACD
talaD	4.42	pH 8; Temp: 25 °C	(1) ACD
talaD	4.42	pH 9; Temp: 25 °C	(1) ACD
talaD	4.42	pH 10; Temp: 25 °C	(1) ACD
logP	4.424±0.618	Temp: 25 °C	(1) ACD
Mass Intrinsic Solubility	5.8 x 10-4 g/L	Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 1; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 2; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 3; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 4; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 5; Temp: 25 °C	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
Mass Solubility	5.8 x 10-4 g/L	pH 6; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 7; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 8; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 9; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	pH 10; Temp: 25 °C	(1) ACD
Mass Solubility	5.8 x 10-4 g/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molar Intrinsic Solubility	1.1 x 10-6 mol/L	Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molar Solubility	1.1 x 10-6 mol/L	Unbuffered Water pH 7.00; Temp: 25 °C	(1) ACD
Molekular na Timbang	528.55
pKa	12.51±0.40	Pinakamaasim na Temp: 25 °C	(1) ACD
pKa	-4.70±0.60	Karamihan sa Pangunahing Temp: 25 °C	(1) ACD
Presyon ng singaw	6.91 x 10-20 Torr	Temp: 25 °C	(1) ACD

Densidad

Ari-arian	Halaga	Kundisyon	Pinagmulan
Densidad	1.35±0.1 g/cm3	Temp: 20 °C; Pindutin ang: 760 Torr	(1) ACD
Dami ng Molar	389.8±7.0 cm3/mol	Temp: 20 °C; Pindutin ang: 760 Torr	(1) ACD

Lipinski

Ari-arian	Halaga	Kundisyon	Pinagmulan
Mga Malayang Naiikot na Bono	9	(1) ACD

Ari-arian	Halaga	Kundisyon	Pinagmulan
H Mga Tatanggap	9		(1) ACD
H Mga Donor	1		(1) ACD
H Donor/Acceptor Sum	10		(1) ACD
logP	4.424±0.618	Temp: 25 °C	(1) ACD
Molekular na Timbang	528.55

Kaugnay na Istruktura

Ari-arian	Halaga	Kundisyon	Pinagmulan
Polar Surface Area	99.1 A2	(1) ACD

Thermal

Ari-arian	Halaga	Kundisyon	Pinagmulan
Boiling Point	688.2±65.0 °C	Pindutin ang: 760 Torr	(1) ACD
Enthalpy ng Vaporization	105.96±3.0 kJ/mol	Pindutin ang: 760 Torr	(1) ACD
Flash Point	370.0±34.3 °C		(1) ACD