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17659-78-8

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Basic Information
CAS No.: 17659-78-8
Name: N-isopentyladenosine
Article Data: 8
Molecular Structure:
Molecular Structure of 17659-78-8 (N-isopentyladenosine)
Formula: C15H23N5O4
Molecular Weight: 337.379
Synonyms: Adenosine,N-isopentyl- (8CI);6-Isopentyladenosine;Isopentyladenosine;N6-Isoamyladenosine;N6-Isopentanyladenosine;N6-Isopentyladenosine;
EINECS: 241-638-1
Density: 1.57 g/cm3
Boiling Point: 632.9 °C at 760 mmHg
Flash Point: 336.5 °C
PSA: 125.55000
LogP: -0.03120
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    Name N-(3-Methylbutyl)adenosine Molecular Formula C15H23N5O4 Molecular Weight 337.37 CAS Registry Number 17659-78-8 Name N-…

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Specification

The N-(3-Methylbutyl)adenosine, with cas registry number 17659-78-8, has the systematic name of N-(3-methylbutyl)adenosine. And its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)purin-9-yl]oxolane-3,4-diol. What's more, its EINECS is 241-638-1.

Physical properties about this chemical are: (1)ACD/LogP: -0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.06; (4)ACD/LogD (pH 7.4): -0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.86; (8)ACD/KOC (pH 7.4): 22.27; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 83.76 Å2; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 83.77 cm3; (15)Molar Volume: 214.7 cm3; (16)Polarizability: 33.21×10-24cm3; (17)Surface Tension: 62.3 dyne/cm; (18)Enthalpy of Vaporization: 98.34 kJ/mol; (19)Vapour Pressure: 6.93E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n2c1c(ncnc1NCCC(C)C)n(c2)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO
(2)InChI: InChI=1/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
(3)InChIKey: AYGMJXUCSYBOMJ-SDBHATREBH
(4)Std. InChI: InChI=1S/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
(5)Std. InChIKey: AYGMJXUCSYBOMJ-SDBHATRESA-N