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

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Product Detail

Khoom cim npe

Khoom Paub meej

CAS Registry Number

80791-87-3

Cov khoom tseem ceeb ntawm lub cev	Tus nqi	Qhov xwm txheej
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
Ceev (Predicted)	1.98 ± 0.1g / cm3	Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted)	13.12 ± 0.70	Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

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

2 Lwm lub npe rau cov khoom no

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

Kub

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
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

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

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

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

Lipinski

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
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