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{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
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ChemBase ID:
130945
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Molecular Formular:
C20H28N11O11P
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Molecular Mass:
629.477181
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Monoisotopic Mass:
629.1707374
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SMILES and InChIs
SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OC1C(OC(C1O)n1cnc2c1[nH]c(nc2=O)N)CO)O)O)N.N
Canonical SMILES:
OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1[nH]c(N)nc2=O.N
InChI:
InChI=1S/C20H25N10O11P.H3N/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)10(32)7(40-18)2-38-42(36,37)41-13-6(1-31)39-19(12(13)34)30-5-26-9-16(30)27-20(22)28-17(9)35;/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35);1H3
InChIKey:
ZCLISSXBBCIJBI-UHFFFAOYSA-N
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Cite this record
CBID:130945 http://www.chembase.cn/molecule-130945.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
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IUPAC Traditional name
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[5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
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Synonyms
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GpA
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Guanylyl(3′→5′)adenosine ammonium salt
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CAS Number
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MDL 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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1.832421
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H Acceptors
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17
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H Donor
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8
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LogD (pH = 5.5)
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-5.9587703
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LogD (pH = 7.4)
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-5.9796553
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Log P
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-6.2086096
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Molar Refractivity
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134.4772 cm3
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Polarizability
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52.4249 Å3
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Polar Surface Area
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310.06 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
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Storage Temperature
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-20°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent