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disodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
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ChemBase ID:
102229
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Molecular Formular:
C10H14N5Na2O14P3
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Molecular Mass:
567.144083
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Monoisotopic Mass:
566.95454861
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SMILES and InChIs
SMILES:
[Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])C(O)C2O)c(=O)[nH]1
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)OC(C1O)n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+]
InChI:
InChI=1S/C10H16N5O14P3.2Na/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);;/q;2*+1/p-2
InChIKey:
FIZIYLKEXVIRHJ-UHFFFAOYSA-L
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Cite this record
CBID:102229 http://www.chembase.cn/molecule-102229.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
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IUPAC Traditional name
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dipotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
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Synonyms
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GTP
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GUANOSINE-5'-TRIPHOSPHATE DISODIUM SALT
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CAS Number
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EC 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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0.802243
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H Acceptors
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14
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H Donor
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6
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LogD (pH = 5.5)
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-10.341039
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LogD (pH = 7.4)
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-11.094108
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Log P
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-3.6271124
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Molar Refractivity
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94.9964 cm3
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Polarizability
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38.29559 Å3
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Polar Surface Area
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300.47 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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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent