C9H10N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- , (2R,3 R,3aS,9aR)- (9CI, ACI)
Nombor Pendaftaran CAS
3736-77-4
Sifat Fizikal Utama | Nilai | keadaan |
Berat Molekul | 226.19 | - |
Takat Lebur (Eksperimen) | 234-235 °C | - |
Takat Didih (Diramalkan) | 456.3±55.0 °C | Akhbar: 760 Torr |
Ketumpatan (Diramalkan) | 2.01±0.1 g/cm3 | Suhu: 20 °C;Akhbar: 760 Torr |
pKa (Diramalkan) | 12.55±0.40 | Suhu Paling Berasid: 25 °C |
SENYUM Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
SENYUMAN Isomerik
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C=C3)(O[C@@H]1CO)[H])[H]
InChI
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 Nama Lain untuk Bahan ini
(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-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, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- (6CI , 7CI);6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-satu, 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]
pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer (8CI);2,2′ -Anhydro(1- β -D-arabinofuranosyl)uracil;2,2′ -Anhydro-1- β -D-arabino-furanosyluracil;2,2′ -Anhydro-N1-(β -D-arabinofuranosyl)uracil;2,2′ -Anhydrouridine;2,2′ -O-Cyclouridine;NSC 157148;O2,2′ -Anhydrouridine;O2,2′ -Cyclouridine;β -D-2′,2-O-Cycloarabinouridine
Hartanah tersedia
Optik dan Penyebaran
terma
Harta benda | Nilai | keadaan | Sumber |
Kuasa Putaran Optik | -19 darjah | Pelarut: Metanol;λ: 589.3 nm;Suhu: 26 °C | (1) CAS |
(1) Codington, John F.;Jurnal Persatuan Kimia Amerika, (1961), 83, 5030-1, CAplus
Harta benda | Nilai | keadaan | Sumber |
Takat lebur | 250-253 °C | (1) CAS | |
Takat lebur | 246 °C | Pelarut: Etanol;Isopropanol | (2) CAS |
Takat lebur | 242-245 °C | (3) CAS | |
Takat lebur | 242-243 °C | (4) CAS | |
Takat lebur | 236-238 °C (reput) | (5) CAS | |
Takat lebur | 234 °C | (6) CAS | |
Takat lebur | 234-235 °C | (7) CAS | |
Takat lebur | 233-234 °C (reput) | Pelarut: Metanol | (8) CAS |
Takat lebur | Lihat Teks Penuh | (9) CAS |
(1) Lin, Kun-I.;Jurnal Persatuan Kimia Cina (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus
(2) Takatsuki, Ken-ichi;Nukleosida, Nukleotida & Asid Nukleik, (2006), 25(7), 719-734, CAplus
(3) Wnuk, Stanislaw F.;Jurnal Kimia Organik, (2002), 67(6), 1816-1819, CAplus
(4) Szlenkier, Maurycy;Nukleosida, Nukleotida & Asid Nukleik, (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 Persatuan Kimia, (1958), 3035-8, CAplus
(8) Li, Heting;Komunikasi Sintetik, (2006), 36(14), 1933-1940, CAplus
(9) Codington, John F.;Jurnal Persatuan Kimia Amerika, (1961), 83, 5030-1, CAplus
Spectra tersedia
1 H NMR
13 C NMR
IR
Spectra tersedia
Mass
Hartanah tersedia
Biologi
kimia
Ketumpatan
Lipinski
Berkaitan Struktur
terma
Harta benda | Nilai | keadaan | Sumber |
Faktor Biopekatan | 1.0 | pH 1;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 2;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 3;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 4;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 5;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 6;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 7;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 8;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 9;Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 1.0 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta benda | Nilai | keadaan | 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 |
Harta benda | Nilai | keadaan | 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 |
Keterlarutan Intrinsik Jisim | 4.7 g/L | Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 1;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 2;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 3;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 4;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 5;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 6;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 7;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 8;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 9;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | pH 10;Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 4.7 g/L | Air Tidak Penampan pH 6.91;Suhu: 25 °C | (1) ACD |
Keterlarutan Intrinsik Molar | 0.021 mol/L | Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 3;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
Harta benda | Nilai | keadaan | Sumber |
Keterlarutan Molar | 0.021 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.021 mol/L | Air Tidak Penampan pH 6.91;Suhu: 25 °C | (1) ACD |
Berat Molekul | 226.19 | ||
pKa | 12.55±0.40 | Suhu Paling Berasid: 25 °C | (1) ACD |
pKa | -4.68±0.60 | Suhu Paling Asas: 25 °C | (1) ACD |
Tekanan wap | 3.04 x 10-10 Torr | Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta benda | Nilai | keadaan | Sumber |
Ketumpatan | 2.01±0.1 g/cm3 | Suhu: 20 °C;Akhbar: 760 Torr | (1) ACD |
Isipadu Molar | 112.3±7.0 cm3/mol | Suhu: 20 °C;Akhbar: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta benda | Nilai | keadaan | Sumber |
Bon Boleh Putar Bebas | 3 | (1) ACD | |
H Penerima | 7 | (1) ACD | |
H Penderma | 2 | (1) ACD | |
H Jumlah Penderma/Penerima | 9 | (1) ACD | |
logP | -0.906±0.555 | Suhu: 25 °C | (1) ACD |
Berat Molekul | 226.19 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta benda | Nilai | Sumber Keadaan |
Kawasan Permukaan Kutub | 91.6 A2 | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Harta benda | Nilai | keadaan | Sumber |
Takat didih | 456.3±55.0 °C | Akhbar: 760 Torr | (1) ACD |
Harta benda | Nilai | keadaan | Sumber |
Entalpi Pengewapan | 82.62±6.0 kJ/mol | Akhbar: 760 Torr | (1) ACD |
Titik Kilat | 229.8±31.5 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra tersedia
1 H NMR
13 C NMR
Sumber Pernyataan Bahaya Kod | |
H302 Memudaratkan jika tertelan | Klasifikasi&Pelabelan Agensi Kimia Eropah (ECHA). Inventori - Pengelasan dan pelabelan diberitahu - pemberitahuan paling biasa, Agensi Kimia Eropah (ECHA) Inventori Klasifikasi&Pelabelan - Pengelasan dan pelabelan diberitahu - pemberitahuan paling serius |