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)

productio

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)

Basic Information:


Product Detail

Product Tags

Substantia detail

Cas Subcriptio Number

22423-26-3

Key physica proprietatibus Valor Conditio
Pondus 240.21 -
Melting Point (experimentalem) CCXVIII ° C Solvente: Ethanol; Isopropanol
Ferveret (praedicta) 452.0 ± 55.0 ° C Press: DCCLX Torr
Density (praedicta) 1.88 ± 0.1 G / CM3 Temp: XX ° C; Press: DCCLX Torr
Pka (praedicta) 12.56 ± 0.60 Most Acidic Temp: XXV ° C

Alia nomina et identifiers

Canonica ridet

O = C1n = C2oc3c (o) C (OC3N2C = C1C) Co

Isomeric smiles

O [C @ h] I [C @] II ([C @] (N3C (O2) = NC (o =), (c @@] = C3.), [c @@] = c3) [C. @@] = c3. ([c @@] = c3) [c @@] = c3.), [c @@] = c3.) [c @@] = c3.) [c @@] = c3.), [c @@] = c3.), [c @@] = c3.) [c @@] = c3.), [c @@] = c3.), [c @@] = c3.) [c @@] = c3.), [c @@] = c3.) [c @@] = c3.), [c @@] = c3.) [c @@] = c3.), [c @@] = c3.), [c @@] = c3) [c @@], 1) [h] [= [h] (c] =@]

INCHI

Inchi = 1s / c10h12n2o5 / C1-4-2-12-9-7 (VI (XIV) V (3-13) 16-9) 17-10 (XII) 11-8 (IV) XV / H2,5-7,9,13-14h, 3H2,1H3 / T5-, 6-, VII +, 9- / M1 / ​​S1

Key Inchi

Wlploaucnumyoqi, jagxhnfqsa, n

XVII alia nomina huius substantiae

(2R,3 R, 3aS, 9aR) -2,3,3a, 9a-tetrahydro-III-hydroxy-2- (hydroxymethyl) -7-y-methylH-furo [II, 'III, 4,5] Oxazolo [3,2-a] Pyimidin-VI, unum (aci);

6H-Furo [II, 'III, 4,5] Oxazolo [3,2-a] Pyimidin-VI-unus, 2,3,3a, 9a-Tetrahydro-III-hydroxy-2- (hydroxymethyl) -7-methyl- (6ci, 7ci, 8ci); VIH-Furo

[II ', III, 4,5] Oxazolo [3,2-a] Pyimidin-VI, 2,3,3a, 9a-Tetrahydro-III-hydroxy-2- (hydroxymethyl) -7, methyl-, [IIR- (2α, 3β, 3Aβ, 9Aβ)] - (Zci);

XI: PN: US20040014699 Page: XVIII petita DNA; XII: PN: US20040005565 Page: 17- XXII petita DNA; XII: PN: US20040005570 Page: XVIII petita DNA; XII: PN: US20040006029 Page: XXI petita DNA; XII: PN: US20040014051 Page: XXI petita DNA; I: PN: Wo20050 (VI) CMLVIII Page: LIX petita DNA; 2,2 '-Anhydro (1- β-Arabinofuranosyl) - V-methyloracil; III, PN: Wo2005007825 Page: LIX petita DNA; LXXXIV: PN: US20040005707 Page: XVIII petita DNA; IX: PN: US20040014048 Page: XIX petita DNA; IX: PN: US20040014049 Page: XIX

petita DNA;O2,2 '-Anhydro-V, Methyluridine; O2,2 '-Anhydro-V, Methyluridine; TK (CXII) DCXC

Experimentum proprietatibus

Proprietatibus praesto
Scelerum

Scelerum

Res Valor Conditio Fons
Point liquescens 240-242 ° C (I) CAS
Point liquescens CCXVIII ° C Solvente: Ethanol; Isopropanol (II) CAS
Point liquescens Vide plena Text (III) CAS
Point liquescens Vide plena Text (IV) CAS

(I) Oliveira, Maralise P.; Journal de Brasiliensium Chemical Society (MMXV), XXVI (IV), 816-821, Caplus

(II) Takatsuki, Ken-Ichi; Nucleosides, nucleeol acida nucleotides & (MMVI), XXV (VII), 719-734, Caplus

(III) Manoharan, Mthiah; Us20030088079, A1, MMIII, Caplus

(IV) Miraglia, Loren j.; Wo2003048315, A2, MMIII, Caplus

Experimentalem spectra

Spectra availabl
I h NMR
XIII c NMR
Nmr hetero
Missa

Praedixit possessiones

Proprietatibus praesto
Biological
Proiectus
Densitas
Lipinski
Structuram related
Scelerum

Biological

Res Valor Conditio Fons
Bioconcentration factor 1.0 PH I; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH II; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH III; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH IV; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH V; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 Ph VI; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH VII; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH VIII; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH IX; Temp: XXV ° C (I) ACD
Bioconcentration factor 1.0 PH X; Temp: XXV ° C (I) ACD

(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)

Proiectus

Res Valor Conditio Fons
Koc 12,9 PH I; Temp: XXV ° C (I) ACD
Koc 12,9 PH II; Temp: XXV ° C (I) ACD
Koc 12,9 PH III; Temp: XXV ° C (I) ACD
Koc 12,9 PH IV; Temp: XXV ° C (I) ACD
Koc 12,9 PH V; Temp: XXV ° C (I) ACD
Koc 12,9 Ph VI; Temp: XXV ° C (I) ACD
Koc 12,9 PH VII; Temp: XXV ° C (I) ACD
Koc 12,9 PH VIII; Temp: XXV ° C (I) ACD
Koc 12,9 PH IX; Temp: XXV ° C (I) ACD
Koc 12,9 PH X; Temp: XXV ° C (I) ACD
logd -0.49 PH I; Temp: XXV ° C (I) ACD
logd -0.49 PH II; Temp: XXV ° C (I) ACD
logd -0.49 PH III; Temp: XXV ° C (I) ACD
logd -0.49 PH IV; Temp: XXV ° C (I) ACD
logd -0.49 PH V; Temp: XXV ° C (I) ACD
logd -0.49 Ph VI; Temp: XXV ° C (I) ACD
logd -0.49 PH VII; Temp: XXV ° C (I) ACD
logd -0.49 PH VIII; Temp: XXV ° C (I) ACD
logd -0.49 PH IX; Temp: XXV ° C (I) ACD
logd -0.49 PH X; Temp: XXV ° C (I) ACD

 

Res Valor Conditio Fons
logp -0.491 ± 0.556 Temp: XXV ° C (I) ACD
Missam intrinsecam solubility 3.1 g / l Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH I; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH II; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH III; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH IV; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH V; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l Ph VI; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH VII; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH VIII; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH IX; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l PH X; Temp: XXV ° C (I) ACD
Missam solubility 3.1 g / l Unbuffered aqua 6,94; Temp: XXV ° C (I) ACD
Molaris intrinsecam solubility 0.013 MOL / l Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH I; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH II; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH III; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH IV; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH V; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l Ph VI; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH VII; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH VIII; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH IX; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l PH X; Temp: XXV ° C (I) ACD
Molaris solubility 0.013 MOL / l Unbuffered aqua 6,94; Temp: XXV ° C (I) ACD
Pondus 240.21    
PKA 12.56 ± 0.60 Most Acidic Temp: XXV ° C (I) ACD
PKA -4.36 ± 0.60 Maxime basic temp: XXV ° (I) ACD
Vapor 10-10 X 4.54 Torr Temp: XXV ° C (I) ACD

(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)

Res Valor Conditio Fons
Densitas 1.88 ± 0.1 G / CM3 Temp: XX ° C; Press: DCCLX Torr (I) ACD
Molaris volumine 127.5 ± 7.0 CM3 / mol Temp: XX ° C; Press: DCCLX Torr (I) ACD

(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)

Lipinski

Res Valor Conditio Fons
Sponte Rotatable vincula 3   (I) ACD
H acceptors 7   (I) ACD
H donos 2   (I) ACD
H donator / Acceptor Sum 9   (I) ACD
logp -0.491 ± 0.556 Temp: XXV ° C (I) ACD
Pondus 240.21    

(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)

Structuram related

Res Valor Source
Polar superficies regio 91.6 A2 (I) ACD

(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)

Scelerum

Res Valor Conditio Fons
PRAETERITUS 452.0 ± 55.0 ° C Press: DCCLX Torr (I) ACD
Enthalpy vaporation 82.04 ± 6.0 KJ / mol Press: DCCLX Torr (I) ACD
Flash Point 227,2 ± 31.5 ° C   (I) ACD

(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)

Praedicta Spectra

Spectra praesto ⁿ
I h NMR
XIII c NMR


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