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(2S,3S,4R,5R)-5-[6-amino-2-(hex-1-yn-1-yl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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ChemBase ID:
133706
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Molecular Formular:
C18H24N6O4
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Molecular Mass:
388.42096
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Monoisotopic Mass:
388.18590328
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SMILES and InChIs
SMILES:
CCCCC#Cc1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)C(=O)NCC)O)O)N
Canonical SMILES:
CCCCC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
InChI:
InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey:
FDEACFAXFCKCHZ-MOROJQBDSA-N
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Cite this record
CBID:133706 http://www.chembase.cn/molecule-133706.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4R,5R)-5-[6-amino-2-(hex-1-yn-1-yl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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IUPAC Traditional name
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(2S,3S,4R,5R)-5-[6-amino-2-(hex-1-yn-1-yl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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Synonyms
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2-(1-Hexyn-1-yl)adenosine-5′-N-ethyluronamide
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2-Hexynyl-5′-ethylcarboxamidoadenosine
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HE-NECA
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.391074
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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0.8605046
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LogD (pH = 7.4)
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0.86058426
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Log P
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0.86058974
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Molar Refractivity
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98.6675 cm3
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Polarizability
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38.679424 Å3
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Polar Surface Area
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148.41 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent