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{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
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ChemBase ID:
108990
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Molecular Formular:
C10H14N5O8P
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Molecular Mass:
363.220621
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Monoisotopic Mass:
363.05799906
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SMILES and InChIs
SMILES:
Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=O)COP(=O)(O)O
InChI:
InChI=1S/C10H14N5O8P/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)/t3-,5-,6-,9-/m1/s1
InChIKey:
RQFCJASXJCIDSX-UUOKFMHZSA-N
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Cite this record
CBID:108990 http://www.chembase.cn/molecule-108990.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
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IUPAC Traditional name
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Synonyms
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GUANOSINE-5'-MONOPHOSPHATE NA
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5'-Guanidylic acid
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5'-Guanylic acid
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E number E626
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Guanosine monophosphate
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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MeSH Name
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Wikipedia Title
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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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1.2071996
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H Acceptors
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11
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H Donor
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6
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LogD (pH = 5.5)
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-4.75513
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LogD (pH = 7.4)
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-5.938243
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Log P
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-3.664426
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Molar Refractivity
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75.0606 cm3
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Polarizability
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29.105438 Å3
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Polar Surface Area
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201.75 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
pKa
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0.7, 2.4, 6.1, 9.4
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Show
data source
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DETAILS
DETAILS
MP Biomedicals
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent