C11H16N6O4 Adenosine, 2-amino-2' -O-methyl- (9CI, ACI)

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C11H16N6O4 Adenosine, 2-amino-2' -O-methyl- (9CI, ACI)

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Product Detail

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CAS Registry Number

80791-87-3

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Molecular Luj 296.28 Nws -
Melting Point (Kev sim) 121-122 ° C Cov kuab tshuaj: Methanol
Boiling Point (Predicted) 733.2 ± 70.0 ° C Xov: 760 Torr
Density (Tswv Ntuj) 1.98 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 13.12 ± 0.70 Feem ntau acidic kub: 25 ° C

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Canonical SMILES

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

Isomeric SMILES

O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=C(N)N3)O[C@H](CO)[C@H ]1O

InChI

InChI = 1S/C11H16N6O4/c1-20-7-6(19)4(2-18)21-10(7)17-3-14-5-8(12)15-11(13)16-9( 5) 17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16) /t4-,6-,7-,10-/m1/s1

InChI Key

JLWUWXCKSOIFPS-KQYNXXCUSA-N

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2-Amino-2'-O-methyladenosine (ACI); 2′ -O-Methyl-2,6-diaminopurine riboside
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Kub

Kub

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Melting Point 121-122 ° C Cov kuab tshuaj: Methanol (1) CAS

(1) Kore, Anilkumar R.; Nucleosides, Nucleotides & Nucleic Acids, (2006), 25(3), 307-314, CAplus

Kev sim Spectra

Spectra muaj
UV thiab Visible

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Tshuaj
Qhov ntom
Lipinski
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Kub

Tshuaj lom neeg

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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)

Cov Khoom Muag Khoom Muag Khoom Muag
Koc 1.0 pH 1; Kub: 25 ° C (1) ACD
Koc 1.0 pH 2; Kub: 25 ° C (1) ACD
Koc 1.0 pH 3; Kub: 25 ° C (1) ACD
Koc 1.21 pH 4; Kub: 25 ° C (1) ACD
Koc 6.90 pH 5; Kub: 25 ° C (1) ACD
Koc 13.5 pH 6; Kub: 25 ° C (1) ACD
Koc 14.9 pH 7; Kub: 25 ° C (1) ACD
Koc 15.1 pH 8; Kub: 25 ° C (1) ACD
Koc 15.1 pH 9; Kub: 25 ° C (1) ACD
Koc 15.1 pH 10; Kub: 25 ° C (1) ACD
logD -2.85 pH 1; Kub: 25 ° C (1) ACD
logD -2.76 pH 2; Kub: 25 ° C (1) ACD
logD -2.31 pH 3; Kub: 25 ° C (1) ACD
logD -1.46 pH 4; Kub: 25 ° C (1) ACD
logD -0.70 pH 5; Kub: 25 ° C (1) ACD
logD -0.41 pH 6; Kub: 25 ° C (1) ACD
logD -0.37 pH 7; Kub: 25 ° C (1) ACD
logD -0.36 pH 8; Kub: 25 ° C (1) ACD
logD -0.36 pH 9; Kub: 25 ° C (1) ACD
logD -0.36 pH 10; Kub: 25 ° C (1) ACD
logP -0.363 ± 0.611 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.6 g / L Temp: 25 ° C (1) ACD
Solubility 504 g / L pH 1; Kub: 25 ° C (1) ACD
Solubility 409 g / L pH 2; Kub: 25 ° C (1) ACD
Solubility 140 g / L pH 3; Kub: 25 ° C (1) ACD
Solubility 20 g / L pH 4; Kub: 25 ° C (1) ACD
Solubility 3.6 g / L pH 5; Kub: 25 ° C (1) ACD
Solubility 1.8 g / L pH 6; Kub: 25 ° C (1) ACD
Solubility 1.7 g / L pH 7; Kub: 25 ° C (1) ACD
Solubility 1.6 g / L pH 8; Kub: 25 ° C (1) ACD
Solubility 1.6 g / L pH 9; Kub: 25 ° C (1) ACD
Solubility 1.6 g / L pH 10; 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 1.98 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr (1) ACD
Molar Volume 149.3 ± 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

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Dawb Rotatable Bonds 5   (1) ACD
H Txais 10   (1) ACD
H Pub 6   (1) ACD
H Pub/Acceptor Sum 16   (1) ACD
logP -0.363 ± 0.611 Kub: 25 ° C (1) ACD
Molecular Luj 296.28 Nws    

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