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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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
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ChemBase ID:
127629
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Molecular Formular:
C10H16N5O14P3
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Molecular Mass:
523.180423
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Monoisotopic Mass:
522.99066011
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SMILES and InChIs
SMILES:
c1nc2c(n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)[nH]c(nc2=O)N
Canonical SMILES:
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
InChI:
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey:
XKMLYUALXHKNFT-UUOKFMHZSA-N
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Cite this record
CBID:127629 http://www.chembase.cn/molecule-127629.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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
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IUPAC Traditional name
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Synonyms
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guanosine triphosphate
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9-β-D-ribofuranosylguanine-5'-triphosphate
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9-β-D-ribofuranosyl-2-amino-6-oxo-purine-5'-triphosphate
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Guanosine triphosphate
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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Chemspider ID
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IUPHAR ligand ID
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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
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.88646907
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H Acceptors
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15
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H Donor
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8
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LogD (pH = 5.5)
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-9.833844
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LogD (pH = 7.4)
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-10.661578
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Log P
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-4.8627176
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Molar Refractivity
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96.8064 cm3
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Polarizability
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38.708145 Å3
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Polar Surface Area
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294.81 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent