C10H12N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimétil)- 7-métil-, (2R,3 R,3aS,9aR)- (9CI, ACI)
Nomer pendaptaran CAS
22423-26-3
Sipat fisik konci | Nilai | Kaayaan |
Beurat Molekul | 240.21 | - |
Titik Lebur (Percobaan) | 218 °C | Pangleyur: Étanol;Isopropanol |
Titik didih (diprediksi) | 452,0±55,0 °C | Pencét: 760 Torr |
Kapadetan (diprediksi) | 1,88±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
pKa (diprediksi) | 12,56±0,60 | Suhu Paling Asam: 25 °C |
SMILES Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
Isomerik SMILES
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/h2,5- 7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1
InChI Key
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Ngaran séjén pikeun Zat ieu
(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] pirimidin-6-hiji (ACI);
6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-hiji, 2,3,3a, 9a-tetrahydro-3-hydroxy-2-(hydroxymethyl) -7-methyl- (6CI, 7CI, 8CI);6H- Geuning
[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 Kaca: 18 ngaku DNA;12: PN: US20040005565 kaca: 17- 22 ngaku DNA;12: PN: US20040005570 kaca: 18 ngaku DNA;12: PN: US20040006029 kaca: 21 ngaku DNA;12: PN: US20040014051 kaca: 21 ngaku DNA;1: PN: WO20050 06958 kaca: 59 ngaku DNA;2,2′ -Anhidro(1- β -D-arabinofuranosyl)- 5-methyluracil;3: PN: WO2005007825 kaca: 59 ngaku DNA;84: PN: US20040005707 kaca: 18 ngaku DNA;9: PN: US20040014048 kaca: 19 ngaku DNA;9: PN: US20040014049 kaca: 19
ngaku DNA;O2,2′ -Anhydro-5-methyluridine;O2,2′ -Anhydro-5-methyluridine;TK 112690
Pasipatan sadia
Termal
Harta | Nilai | Kaayaan | Sumber |
Titik lebur | 240-242 °C | (1) CAS | |
Titik lebur | 218 °C | Pangleyur: Étanol;Isopropanol | (2) CAS |
Titik lebur | Tempo téks lengkep | (3) CAS | |
Titik lebur | Tempo téks lengkep | (4) CAS |
(1) Oliveira, Maralise P.;Journal of Brazilian Chemical Society, (2015), 26(4), 816-821, CAplus
(2) Takatsuki, Ken-ichi;Nukléosida, Nukléotida & Asam Nukléat, (2006), 25(7), 719-734, CAplus
(3) Manoharan, Muthiah;US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.;WO2003048315, A2, 2003, CAplus
Spéktra sadia
1 H NMR
13 C NMR
Hétéro NMR
Massa
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Termal
Harta | Nilai | Kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Kaayaan | 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 | Nilai | Kaayaan | Sumber |
logP | -0,491±0,556 | Suhu: 25 °C | (1) ACD |
Kalarutan Intrinsik Massa | 3,1 g/L | Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 1;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 2;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 3;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 4;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 5;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 6;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 7;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 8;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 9;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | pH 10;Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 3,1 g/L | Cai Unbuffered pH 6,94;Suhu: 25 °C | (1) ACD |
Kalarutan Intrinsik Molar | 0,013 mol / L | Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 1;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 7;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 9;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | pH 10;Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,013 mol / L | Cai Unbuffered pH 6,94;Suhu: 25 °C | (1) ACD |
Beurat Molekul | 240.21 | ||
pKa | 12,56±0,60 | Suhu Paling Asam: 25 °C | (1) ACD |
pKa | -4.36±0.60 | Suhu Dasar: 25 °C | (1) ACD |
Tekanan uap | 4,54 x 10-10 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Kaayaan | Sumber |
Kapadetan | 1,88±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
Volume Molar | 127,5±7,0 cm3/mol | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Kaayaan | Sumber |
Bébas Rotatable Beungkeut | 3 | (1) ACD | |
H Akséptor | 7 | (1) ACD | |
H Donor | 2 | (1) ACD | |
H Donor / Akséptor Jumlah | 9 | (1) ACD | |
logP | -0,491±0,556 | Suhu: 25 °C | (1) ACD |
Beurat Molekul | 240.21 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Sumber Kaayaan |
Wewengkon Permukaan Polar | 91.6 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Kaayaan | Sumber |
Titik didih | 452,0±55,0 °C | Pencét: 760 Torr | (1) ACD |
Éntalpi Nguap | 82,04±6,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
Titik kaingetan | 227,2±31,5 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sayogi ⁿ
1 H NMR
13 C NMR