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55914-62-0(freeacid) molecular structure
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lithium(1+) ion [(2R,3R,4R,5R)-5-{6-[(6-aminohexyl)amino]-9H-purin-9-yl}-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl hydrogen phosphate

ChemBase ID: 133292
Molecular Formular: C16H27LiN6O10P2
Molecular Mass: 532.308302
Monoisotopic Mass: 532.1423939
SMILES and InChIs

SMILES:
[Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)[O-])O)OP(=O)(O)O)NCCCCCCN
Canonical SMILES:
NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1OP(=O)(O)O)O)COP(=O)(O)[O-].[Li+]
InChI:
InChI=1S/C16H28N6O10P2.Li/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-13(32-34(27,28)29)12(23)10(31-16)7-30-33(24,25)26;/h8-10,12-13,16,23H,1-7,17H2,(H,18,19,20)(H2,24,25,26)(H2,27,28,29);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1
InChIKey:
BZVXLSAPAPOGFA-KHXPSBENSA-M

Cite this record

CBID:133292 http://www.chembase.cn/molecule-133292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
lithium(1+) ion [(2R,3R,4R,5R)-5-{6-[(6-aminohexyl)amino]-9H-purin-9-yl}-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl hydrogen phosphate
IUPAC Traditional name
lithium(1+) ion [(2R,3R,4R,5R)-5-{6-[(6-aminohexyl)amino]purin-9-yl}-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methyl hydrogen phosphate
Synonyms
N6-(6-Aminohexyl)adenosine 2′,5′-diphosphate lithium salt
N6-(6-氨基己基)腺苷 2′,5′-二磷酸 锂盐
CAS Number
55914-62-0(freeacid)
MDL Number
MFCD00056980
PubChem SID
24891407
162227569
PubChem CID
23679055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 23679055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.57363546  H Acceptors 13 
H Donor LogD (pH = 5.5) -5.113013 
LogD (pH = 7.4) -7.520714  Log P -5.8512545 
Molar Refractivity 115.9749 cm3 Polarizability 45.871227 Å3
Polar Surface Area 247.46 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

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