C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrah ydro-3-hydroxy-2-(hydroxymethyl)- 7-metil-, (2R,3 R,3aS,9aR)- (9CI, ACI)
Nombor Pendaftaran CAS
22423-26-3
Sifat Fizikal Utama | Nilai | keadaan |
Berat Molekul | 240.21 | - |
Takat Lebur (Eksperimen) | 218 °C | Pelarut: Etanol; Isopropanol |
Takat Didih (Diramalkan) | 452.0±55.0 °C | Tekan: 760 Torr |
Ketumpatan (Diramalkan) | 1.88±0.1 g/cm3 | Suhu: 20 °C; Tekan: 760 Torr |
pKa (Diramalkan) | 12.56±0.60 | Suhu Paling Berasid: 25 °C |
SENYUM Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
SENYUMAN Isomerik
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C(C)=C3)(O[C@@H]1CO)[H])[ H]
InChI
InChI= 1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/j2,5- 7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1
Kunci InChI
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Nama Lain untuk Bahan ini
(2R,3 R,3aS,9aR)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-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)-7-methyl- (6CI, 7CI, 8CI); 6H-Furo
[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 MUKA SURAT: 18 DNA yang dituntut; 12: PN: US20040005565 MUKA SURAT: 17- 22 DNA yang dituntut; 12: PN: US20040005570 MUKA SURAT: 18 DNA yang dituntut; 12: PN: US20040006029 MUKA SURAT: 21 DNA yang dituntut; 12: PN: US20040014051 MUKA SURAT: 21 mendakwa DNA; 1: PN: WO20050 06958 MUKA SURAT: 59 DNA yang dituntut; 2,2′ -Anhydro(1- β -D-arabinofuranosyl)- 5-methyluracil; 3: PN: WO2005007825 MUKA SURAT: 59 mendakwa DNA; 84: PN: US20040005707 MUKA SURAT: 18 DNA yang dituntut; 9: PN: US20040014048 MUKA SURAT: 19 mendakwa DNA; 9: PN: US20040014049 MUKA SURAT: 19
DNA yang dituntut;O2,2′ -Anhydro-5-methyluridine; O2,2' -Anhydro-5-methyluridine; TK 112690
Hartanah tersedia
terma
Harta benda | Nilai | keadaan | Sumber |
Takat Lebur | 240-242 °C | (1) CAS | |
Takat Lebur | 218 °C | Pelarut: Etanol; Isopropanol | (2) CAS |
Takat Lebur | Lihat Teks Penuh | (3) CAS | |
Takat Lebur | Lihat Teks Penuh | (4) CAS |
(1) Oliveira, Maralise P.; Jurnal Persatuan Kimia Brazil, (2015), 26(4), 816-821, CAplus
(2) Takatsuki, Ken-ichi; Nukleosida, Nukleotida & Asid Nukleik, (2006), 25(7), 719-734, CAplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus
Spektrum tersedia
1 H NMR
13 C NMR
Hetero NMR
Mass
Hartanah tersedia
Biologi
bahan 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 | 12.9 | pH 1; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 2; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 3; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 4; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 5; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 6; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 7; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 8; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 9; Suhu: 25 °C | (1) ACD |
Koc | 12.9 | pH 10; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 1; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 2; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 3; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 4; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 5; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 6; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 7; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 8; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 9; Suhu: 25 °C | (1) ACD |
logD | -0.49 | pH 10; Suhu: 25 °C | (1) ACD |
Harta benda | Nilai | keadaan | Sumber |
logP | -0.491±0.556 | Suhu: 25 °C | (1) ACD |
Keterlarutan Intrinsik Jisim | 3.1 g/L | Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 1; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 2; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 3; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 4; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 5; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 6; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 7; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 8; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 9; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | pH 10; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.1 g/L | Air Tidak Tertimbal pH 6.94; Suhu: 25 °C | (1) ACD |
Keterlarutan Intrinsik Molar | 0.013 mol/L | Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 0.013 mol/L | Air Tidak Tertimbal pH 6.94; Suhu: 25 °C | (1) ACD |
Berat Molekul | 240.21 | ||
pKa | 12.56±0.60 | Suhu Paling Berasid: 25 °C | (1) ACD |
pKa | -4.36±0.60 | Suhu Paling Asas: 25 °C | (1) ACD |
Tekanan Wap | 4.54 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 | 1.88±0.1 g/cm3 | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
Isipadu Molar | 127.5±7.0 cm3/mol | Suhu: 20 °C; Tekan: 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 | -0.491±0.556 | Suhu: 25 °C | (1) ACD |
Berat Molekul | 240.21 |
(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 | 452.0±55.0 °C | Tekan: 760 Torr | (1) ACD |
Entalpi Pengewapan | 82.04±6.0 kJ/mol | Tekan: 760 Torr | (1) ACD |
Titik Kilat | 227.2±31.5 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia ⁿ
1 H NMR
13 C NMR