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3254-39-5 molecular structure
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dipotassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

ChemBase ID: 127139
Molecular Formular: C10H12K2N5O8P
Molecular Mass: 439.401341
Monoisotopic Mass: 438.96976236
SMILES and InChIs

SMILES:
O[C@H]1[C@@H](O)[C@H](n2cnc3c2[nH]c(N)nc3=O)O[C@@H]1COP(=O)([O-])[O-].[K+].[K+]
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=O)COP(=O)([O-])[O-].[K+].[K+]
InChI:
InChI=1S/C10H14N5O8P.2K/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1
InChIKey:
BCQFRUIIFOQGFI-LGVAUZIVSA-L

Cite this record

CBID:127139 http://www.chembase.cn/molecule-127139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
IUPAC Traditional name
dipotassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Synonyms
5'-Guanosine monophosphate dipotassium salt
5'-Guanylic acid dipotassium salt
E628
Dipotassium guanylate
CAS Number
3254-39-5
PubChem SID
162221461
PubChem CID
22841446
Wikipedia Title
Dipotassium_guanylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2071996  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.75513 
LogD (pH = 7.4) -5.938243  Log P -3.664426 
Molar Refractivity 72.8172 cm3 Polarizability 28.867409 Å3
Polar Surface Area 207.41 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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