C11H15N5O4 Adenosine, 2' -O-methyl- (7CI, 8CI, 9CI, ACI)

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C11H15N5O4 Adenosine, 2' -O-methyl- (7CI, 8CI, 9CI, ACI)

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Product Detail

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Khoom Paub meej

CAS Registry Number

2140-79-6 ib

Cov khoom tseem ceeb ntawm lub cev Tus nqi Qhov xwm txheej
Molecular Luj 281.27 ib -
Melting Point (Kev sim) 204-206 ° C -
Boiling Point (Predicted) 623.8 ± 65.0 ° C Xov: 760 Torr
Ceev (Predicted) 1.84 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 13.13 ± 0.70 Feem ntau acidic kub: 25 ° C

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Canonical SMILES

OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OC)C1O

Isomeric SMILES

O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](CO)[C@H]1O

InChI

InChI = 1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13- 3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7- ,8-,11-/m1/s1

InChI Key

FPUGCISOLXNPPC-IOSLPCCCSA-N

2 Lwm lub npe rau cov khoom no

2′ -O- Methyladenosine (ACI); Cordysinin B

Kev sim khoom

Cov khoom muaj
Kub

Khoom Tus nqi Cov xwm txheej Source
Melting Point 204-206 ° C (1) CAS

(1) Martinez-Montero, Saul; European Journal of Organic Chemistry, (2009)(19), 3265-3271, S3265/1-S3265/23, CAplus

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
IR
Pawg

Huab Cua Huab Cua

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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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 1.78 ib pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.97 ib pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.99 ib pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.99 ib pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.99 ib pH 9; Kub: 25 ° C (1) ACD

 

Cov Khoom Muag Khoom Muag Khoom Muag
Bioconcentration Factor 1.99 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 1.0 pH 1; Kub: 25 ° C (1) ACD
Koc 1.0 pH 2; Kub: 25 ° C (1) ACD
Koc 4.54 ib pH 3; Kub: 25 ° C (1) ACD
Koc 26.0 Nws pH 4; Kub: 25 ° C (1) ACD
Koc 51.0 ua pH 5; Kub: 25 ° C (1) ACD
Koc 56.4 ib pH 6; Kub: 25 ° C (1) ACD
Koc 57.0 ua pH 7; Kub: 25 ° C (1) ACD
Koc 57.1 ib pH 8; Kub: 25 ° C (1) ACD
Koc 57.1 ib pH 9; Kub: 25 ° C (1) ACD
Koc 57.0 ua pH 10; Kub: 25 ° C (1) ACD
logD -1.70 Nws pH 1; Kub: 25 ° C (1) ACD
logD -1.25 pH 2; Kub: 25 ° C (1) ACD
logD -0.40 Nws pH 3; Kub: 25 ° C (1) ACD
logD 0.36 ib pH 4; Kub: 25 ° C (1) ACD
logD 0.65 ib pH 5; Kub: 25 ° C (1) ACD
logD 0.69 ib pH 6; Kub: 25 ° C (1) ACD
logD 0.70 ib pH 7; Kub: 25 ° C (1) ACD
logD 0.70 ib pH 8; Kub: 25 ° C (1) ACD
logD 0.70 ib pH 9; Kub: 25 ° C (1) ACD
logD 0.70 ib pH 10; Kub: 25 ° C (1) ACD
logP 0.697 ± 0.596 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 3.7 g / L Kub: 25 ° C (1) ACD
Loj Solubility 886g/l ua pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 309 g/l os pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 45 g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 7,9 g/l os pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 3.9 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 g / L pH 7; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Loj Solubility 3.7 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 3.7 g / L Unbuffered Dej pH 8.07; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 0.013 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 3.15 mol / L pH 1; Kub: 25 ° C (1) ACD
Molar Solubility 1.10 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 0.16 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 0.028 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 0.014 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 8.07; Kub: 25 ° C (1) ACD
Molecular Luj 281.27 ib    
pKa 13.13 ± 0.70 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.82 ± 0.10 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD
Vapor Siab 2.02 x 10-16 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 1.84 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 152.5 ± 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 Cov xwm txheej Source
Dawb Rotatable Bonds 5 (1) ACD
H Txais 9 (1) ACD
H Pub 4 (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
H Pub/Acceptor Sum 13   (1) ACD
logP 0.697 ± 0.596 Kub: 25 ° C (1) ACD
Molecular Luj 281.27 ib    

(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 129 A 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 623.8 ± 65.0 ° C Xov: 760 Torr (1) ACD
Enthalpy ntawm Vaporization 97.11 ± 3.0 kJ/mol Xov: 760 Torr (1) ACD
Flash Point 331.0 ± 34.3 ° 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

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H303 Tej zaum yuav muaj teeb meem yog tias nqos tau Kws muaj txuj Curated

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