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103213-26-9 molecular structure
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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

ChemBase ID: 130945
Molecular Formular: C20H28N11O11P
Molecular Mass: 629.477181
Monoisotopic Mass: 629.1707374
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

Cite this record

CBID:130945 http://www.chembase.cn/molecule-130945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[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
IUPAC Traditional name
[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
Synonyms
GpA
Guanylyl(3′→5′)adenosine ammonium salt
CAS Number
103213-26-9
MDL Number
MFCD00058650
PubChem SID
162225223
PubChem CID
71308361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.832421  H Acceptors 17 
H Donor LogD (pH = 5.5) -5.9587703 
LogD (pH = 7.4) -5.9796553  Log P -6.2086096 
Molar Refractivity 134.4772 cm3 Polarizability 52.4249 Å3
Polar Surface Area 310.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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