C9H10N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-siji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimetil)- , (2R,3 R,3aS,9aR)- (9CI, ACI)

produk

C9H10N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-siji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimetil)- , (2R,3 R,3aS,9aR)- (9CI, ACI)

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Detail Bahan

Nomer Registry CAS

3736-77-4

Properti Fisik Kunci Nilai kahanan
Bobot Molekul 226.19 -
Titik Lebur (Eksperimental) 234-235 °C -
Titik didih (diprediksi) 456,3±55,0 °C Pencet: 760 Torr
Kapadhetan (Prediksi) 2,01±0,1 g/cm3 Suhu: 20 °C; Pencet: 760 Torr
pKa (Prediksi) 12.55±0.40 Suhu Paling Asam: 25 °C

Jeneng Liyane lan Identifiers

SMILES kanonik
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomerik SMILES
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C=C3)(O[C@@H]1CO)[H])[H]
IngChI
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
Kunci Inchi
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Jeneng Liyane kanggo Zat iki
(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-6H-furo[2′,3′:4,5]oxazolo[3,2] -a] pirimidin-6-siji (ACI); 6H-Furo[2′, 3′:4,5]oxazolo[3,2-a]pirimidin-6-siji, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- (6CI , 7CI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-siji, 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]

pirimidin-6-siji, 2,3,3a, 9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer (8CI); 2,2′ -Anhidro(1- β -D-arabinofuranosyl)urasil; 2,2′ -Anhydro-1- β -D-arabino-furanosyluracil; 2,2′ -Anhydro-N1-(β -D-arabinofuranosyl)urasil; 2,2′ -Anhydrouridine; 2,2′ -O-Cyclouridine; NSC 157148; O2,2′ -Anhydrouridine; O2,2′ -Cyclouridine; β-D-2′,2-O-Cycloarabinouridine

Properti Eksperimental

Properti kasedhiya
Optik lan Scattering
Thermal

Optik lan Scatering

Properti Nilai kahanan Sumber
Daya Rotatory Optik -19 deg Solvent: Metanol; λ: 589,3 nm; Suhu: 26 °C (1) CAS

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

Thermal

Properti Nilai kahanan Sumber
Titik Lebur 250-253 °C   (1) CAS
Titik Lebur 246 °C Solvent: Etanol; Isopropanol (2) CAS
Titik Lebur 242-245 °C   (3) CAS
Titik Lebur 242-243 °C   (4) KAS
Titik Lebur 236-238 °C (dekomposisi)   (5) CAS
Titik Lebur 234 °C   (6) KAS
Titik Lebur 234-235 °C   (7) KAB
Titik Lebur 233-234 °C (dekomposisi) Solvent: Metanol (8) KAB
Titik Lebur Waca Teks Lengkap   (9) KAB

(1) Lin, Kun-I.; Jurnal Masyarakat Kimia Cina (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus

(2) Takatsuki, Ken-ichi; Nukleosida, Nukleotida & Asam Nukleat, (2006), 25(7), 719-734, CAplus

(3) Wnuk, Stanislaw F.; Jurnal Kimia Organik, (2002), 67(6), 1816-1819, CAplus

(4) Szlenkier, Maurycy; Nukleosida, Nukleotida & Asam Nukleat, (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; Jurnal Masyarakat Kimia, (1958), 3035-8, CAplus

(8) Li, Heting; Komunikasi Sintetis, (2006), 36(14), 1933-1940, CAplus

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

Spektrum Eksperimental

Spectra kasedhiya
1 H NMR
13 C NMR
IR
Spectra kasedhiya
Massa

Properti sing diprediksi

Properti kasedhiya
biologi
Kimia
Kapadhetan
Lipinski
Struktur Gegandhengan
Thermal

biologi

Properti Nilai kahanan Sumber
Faktor biokonsentrasi 1.0 pH 1; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 2; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 3; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 4; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 5; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 6; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 7; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 8; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 9; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1.0 pH 10; Suhu: 25 °C (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Kimia

Properti Nilai kahanan Sumber
Koc 7.66 pH 1; Suhu: 25 °C (1) ACD
Koc 7.66 pH 2; Suhu: 25 °C (1) ACD
Koc 7.66 pH 3; Suhu: 25 °C (1) ACD
Koc 7.66 pH 4; Suhu: 25 °C (1) ACD
Koc 7.66 pH 5; Suhu: 25 °C (1) ACD
Koc 7.66 pH 6; Suhu: 25 °C (1) ACD
Koc 7.66 pH 7; Suhu: 25 °C (1) ACD
Koc 7.66 pH 8; Suhu: 25 °C (1) ACD

 

Properti Nilai kahanan Sumber
Koc 7.66 pH 9; Suhu: 25 °C (1) ACD
Koc 7.64 pH 10; Suhu: 25 °C (1) ACD
logD -0.91 pH 1; Suhu: 25 °C (1) ACD
logD -0.91 pH 2; Suhu: 25 °C (1) ACD
logD -0.91 pH 3; Suhu: 25 °C (1) ACD
logD -0.91 pH 4; Suhu: 25 °C (1) ACD
logD -0.91 pH 5; Suhu: 25 °C (1) ACD
logD -0.91 pH 6; Suhu: 25 °C (1) ACD
logD -0.91 pH 7; Suhu: 25 °C (1) ACD
logD -0.91 pH 8; Suhu: 25 °C (1) ACD
logD -0.91 pH 9; Suhu: 25 °C (1) ACD
logD -0.91 pH 10; Suhu: 25 °C (1) ACD
logP -0,906±0,555 Suhu: 25 °C (1) ACD
Kelarutan Intrinsik Massa 4,7 g/L Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 1; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 2; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 3; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 4; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 5; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 6; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 7; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 8; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 9; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L pH 10; Suhu: 25 °C (1) ACD
Kelarutan massa 4,7 g/L Banyu Unbuffered pH 6,91; Suhu: 25 °C (1) ACD
Kelarutan Intrinsik Molar 0,021 mol/L Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 1; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 2; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 3; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 4; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 5; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 6; Suhu: 25 °C (1) ACD

 

Properti Nilai kahanan Sumber
Kelarutan molar 0,021 mol/L pH 7; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 8; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 9; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L pH 10; Suhu: 25 °C (1) ACD
Kelarutan molar 0,021 mol/L Banyu Unbuffered pH 6,91; Suhu: 25 °C (1) ACD
Bobot Molekul 226.19    
pKa 12.55±0.40 Suhu Paling Asam: 25 °C (1) ACD
pKa -4,68±0,60 Suhu Paling Dasar: 25 °C (1) ACD
Tekanan uap 3,04 x 10-10 Torr Suhu: 25 °C (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Kapadhetan

Properti Nilai kahanan Sumber
Kapadhetan 2,01±0,1 g/cm3 Suhu: 20 °C; Pencet: 760 Torr (1) ACD
Volume Molar 112,3 ± 7,0 cm3 / mol Suhu: 20 °C; Pencet: 760 Torr (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Properti Nilai kahanan Sumber
Obligasi sing bisa diputer kanthi bebas 3 (1) ACD
H. Akseptor 7 (1) ACD
H. Donor 2 (1) ACD
H Jumlah Donor / Akseptor 9 (1) ACD
logP -0,906±0,555 Suhu: 25 °C (1) ACD
Bobot Molekul 226.19

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Struktur Gegandhengan

Properti Nilai Sumber Kondisi
Area lumahing kutub 91.6 A2 (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Thermal

Properti Nilai kahanan Sumber
Titik didih 456,3±55,0 °C Pencet: 760 Torr (1) ACD

 

Properti Nilai kahanan Sumber
Entalpi Penguapan 82,62±6,0 kJ/mol Pencet: 760 Torr (1) ACD
Titik Flash 229,8±31,5 °C   (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Spektrum sing diprediksi

Spectra kasedhiya
1 H NMR
13 C NMR

Pernyataan Bahaya GHS

Sumber Pernyataan Bahaya Kode
H302 Mbebayani yen ditelan Klasifikasi & Labeling Badan Kimia Eropa (ECHA).

Inventaris - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Badan Kimia Eropa (ECHA)

Inventaris Klasifikasi & Label - Klasifikasi lan label sing dilaporake - kabar sing paling serius


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