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-methyl-, (2R, 3 R, 3aS, 9aR)- (9CI, ACI)

khoom

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-methyl-, (2R, 3 R, 3aS, 9aR)- (9CI, ACI)

Cov ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

22423-26-3

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 240.21 Nws -
Melting Point (Kev sim) 218 ° C Cov kuab tshuaj: Ethanol; Isopropanol
Boiling Point (Predicted) 452.0 ± 55.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.88 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 12.56 ± 0.60 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES

O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO

Isomeric 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 Lwm lub npe rau cov khoom no

(2R,3 R,3a ibS,9a ibR2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-6H-furo[2',3':4,5]oxazolo[3,2-apyrimidin-6-ib (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-aPyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, [2]R-(2α,3β,3aβ,9aβ)]- (ZCI);

11: PN: US20040014699 PAGE: 18 thov DNA; 12: PN: US20040005565 PAGE: 17- 22 thov DNA; 12: PN: US20040005570 PAGE: 18 thov DNA; 12: PN: US20040006029 PAGE: 21 thov DNA; 12: PN: US20040014051 PAGE: 21 thov DNA; 1: PN: WO20050 06958 PAGE: 59 thov DNA; 2,2′ -Anhydro(1- β -D-arabinofuranosyl) - 5-methyluracil; 3: PN: WO2005007825 PAGE: 59 thov DNA; 84: PN: US20040005707 PAGE: 18 thov DNA; 9: PN: US20040014048 PAGE: 19 thov DNA; 9: PN: US20040014049 PAGE: 19

thov DNA;O2,2′ -Anhydro-5-methyluridine; O2,2′ -Anhydro-5-methyluridine; TIAB SA 112690

Kev sim khoom

Cov khoom muaj
Kub

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Melting Point 240-242 ° C (1) CAS
Melting Point 218 ° C Cov kuab tshuaj: Ethanol; Isopropanol (2) CAS
Melting Point Saib Daim Ntawv Qhia Tag Nrho (3) CAS
Melting Point Saib Daim Ntawv Qhia Tag Nrho (4) CAS

(1) Oliveira, Maralise P.; Phau ntawv Journal of the Brazilian Chemical Society, (2015), 26(4), 816-821, CAplus

(2) Takatsuki, Ken-ichi; Nucleosides, Nucleotides & Nucleic Acids, (2006), 25(7), 719-734, CAplus

(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus

(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Hetero NMR
Pawg

Huab Cua Huab Cua

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
Kub

Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 1.0 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.0 pH 10; Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 12.9 ib pH 1; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 2; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 3; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 4; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 5; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 6; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 7; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 8; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 9; Kub: 25 ° C (1) ACD
Koc 12.9 ib pH 10; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 1; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 2; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 3; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 4; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 5; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 6; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 7; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 8; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 9; Kub: 25 ° C (1) ACD
logD -0.49 Nws pH 10; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
logP -0.491 ± 0.556 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 3.1g / L Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 3.1g / L Unbuffered Dej pH 6.94; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 0.013 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 0.013 mol / L Unbuffered Dej pH 6.94; Kub: 25 ° C (1) ACD
Molecular Luj 240.21 Nws    
pKa 12.56 ± 0.60 Feem ntau acidic kub: 25 ° C (1) ACD
pKa -4.36 ± 0.60 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 4.54 x 10-10 Torr Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 1.88 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 127.5 ± 7.0 cm3 / mol Kub: 20 ° C; Xov: 760 Torr (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 3   (1) ACD
H Txais 7   (1) ACD
H Pub 2   (1) ACD
H Pub/Acceptor Sum 9   (1) ACD
logP -0.491 ± 0.556 Kub: 25 ° C (1) ACD
Molecular Luj 240.21 Nws    

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Cov qauv ntsig txog

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 91,6a 2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Boiling Point 452.0 ± 55.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 82.04 ± 6.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 227.2 ± 31.5 ° C   (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj ⁿ
1 H NMR
13 C NMR


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