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)

produk

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)

Inpormasi Dasar:


Rincian produk

Tag produk

Rincian Zat

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

Ngaran séjén sarta Identifiers

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 ékspérimén

Pasipatan sadia
Termal

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 ékspérimén

Spéktra sadia
1 H NMR
13 C NMR
Hétéro NMR
Massa

Pasipatan diprediksi

Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Termal

Biologis

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)

Kimia

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)

Lipinski

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)

Struktur Patali

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)

Termal

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)

Diprediksi Spectra

Spéktra sayogi ⁿ
1 H NMR
13 C NMR


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