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

khoom

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

Cov ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

3736-77-4 ib

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 226.19 Nws -
Melting Point (Kev sim) 234-235 ° C -
Boiling Point (Predicted) 456.3 ± 55.0 ° C Xov: 760 Torr
Ceev (Predicted) 2.01 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 12.55 ± 0.40 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomeric SMILES
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
InChI Key
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Lwm lub npe rau cov khoom no
(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-ib (ACI); 6H-Furo[2′, 3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)- (6CI) , 7 TSI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one, 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

Kev sim khoom

Cov khoom muaj
Optical thiab Scattering
Kub

Optical thiab Scatering

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Optical Rotatory zog -19 deg Cov kuab tshuaj: Methanol; 589.3nm ;ua. Kub: 26 ° C (1) CAS

(1) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus

Kub

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Melting Point 250-253 ° C   (1) CAS
Melting Point 246 ° C Cov kuab tshuaj: Ethanol; Isopropanol (2) CAS
Melting Point 242-245 ° C   (3) CAS
Melting Point 242-243 ° C   (4) CAS
Melting Point 236-238 ° C (decomp)   (5) CAS
Melting Point 234 ° C   (6) CAS
Melting Point 234-235 ° C   (7) CAS
Melting Point 233-234 ° C (decomp) Cov kuab tshuaj: Methanol (8) CAS
Melting Point Saib Daim Ntawv Qhia Tag Nrho   (9) CAS

(1) Lin, Kun-I. Phau ntawv Journal of the Chinese Chemical Society (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus

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

(3) Wnuk, Stanislaw F.; Phau ntawv Journal of Organic Chemistry, (2002), 67(6), 1816-1819, CAplus

(4) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (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; Phau ntawv Journal of the Chemical Society, (1958), 3035-8, CAplus

(8) Li, Heting; Synthetic Communications, (2006), 36(14), 1933-1940, CAplus

(9) Codington, John F.; Phau ntawv Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
IR
Spectra muaj
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 7.66 ib pH 1; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 2; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 3; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 4; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 5; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 6; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 7; Kub: 25 ° C (1) ACD
Koc 7.66 ib pH 8; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 7.66 ib pH 9; Kub: 25 ° C (1) ACD
Koc 7.64 ib pH 10; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 1; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 2; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 3; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 4; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 5; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 6; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 7; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 8; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 9; Kub: 25 ° C (1) ACD
logD -0.91 Nws pH 10; Kub: 25 ° C (1) ACD
logP -0.906 ± 0.555 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 4.7 g / L Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 4.7 g / L Unbuffered Dej pH 6.91; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 0.021 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 6; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 0.021 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 0.021 mol / L Unbuffered Dej pH 6.91; Kub: 25 ° C (1) ACD
Molecular Luj 226.19 Nws    
pKa 12.55 ± 0.40 Feem ntau acidic kub: 25 ° C (1) ACD
pKa -4.68 ± 0.60 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 3.04 x 10-10 Torr Kub: 25 ° C (1) ACD

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

Qhov ntom

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Qhov ntom 2.01 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 112.3 ± 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 -0.906 ± 0.555 Kub: 25 ° C (1) ACD
Molecular Luj 226.19 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 456.3 ± 55.0 ° C Xov: 760 Torr (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Enthalpy ntawm Vaporization 82.62 ± 6.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 229.8 ± 31.5 ° C   (1) ACD

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

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

Code Hazard Statement Source
H302 Ua phem yog tias nqos European Chemical Agency (ECHA) Classification & Labelling

Cov Khoom Muag - Cov ntawv ceeb toom kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA)

Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws


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