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- 5 of 6 defined stereocentres

(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(methyl)sulfonio]butanoate (non-preferred name)

ChemSpider ID: 26328875
Molecular Formula: C₁₅H₂₂N₆O₅S
Average mass: 398.437408 Da
Monoisotopic mass: 398.137238 Da
Systematic name

(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(methyl)sulfonio]butanoate (non-preferred name)
SMILES and InChIs

SMILES:

C[S@@+](CC[C@@H](C(=O)[O-])N)CC1[C@H]([C@H]([C@@H](O1)[n@]2cnc3c2ncnc3N)O)O Copied

Std. InChI:

InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8?,10+,11+,14+,27-/m0/s1 Copied

Std. InChIKey:

MEFKEPWMEQBLKI-RPSWNFPNSA-N Copied
Cite this record
CSID:26328875, http://www.chemspider.com/Chemical-Structure.26328875.html (accessed 10:12, May 24, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(methyl)sulfonio]butanoat (non-preferred name) [German] [ACD/IUPAC Name]

(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(methyl)sulfonio]butanoate (non-preferred name) [ACD/IUPAC Name]

(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyl}(méthyl)sulfonio]butanoate (non-preferred name) [French] [ACD/IUPAC Name]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	11	#H bond donors:	7
#Freely Rotating Bonds:	10	Polar Surface Area:	185.46 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(methyl)sulfonio]butanoate (non-preferred name)

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Std. InChI:

Std. InChIKey:

Names and Identifiers

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(2S)-2-Amino-4-[{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}(methyl)sulfonio]butanoate (non-preferred name)

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