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102029-71-0 molecular structure
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4-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4-oxobutanoic acid

ChemBase ID: 131852
Molecular Formular: C14H17N5O7
Molecular Mass: 367.31408
Monoisotopic Mass: 367.11279791
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COC(=O)CCC(=O)O)O)O)N
Canonical SMILES:
OC(=O)CCC(=O)OCC1OC(C(C1O)O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C14H17N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23-24H,1-3H2,(H,20,21)(H2,15,16,17)
InChIKey:
SOVSEJILHKLDOS-UHFFFAOYSA-N

Cite this record

CBID:131852 http://www.chembase.cn/molecule-131852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4-oxobutanoic acid
IUPAC Traditional name
4-{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4-oxobutanoic acid
Synonyms
Adenosine 5′-succinate
CAS Number
102029-71-0
MDL Number
MFCD00037996
PubChem SID
162226129
PubChem CID
3322184

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
A2656 external link Add to cart Please log in.
Data Source Data ID
PubChem 3322184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.672972  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.6958134 
LogD (pH = 7.4) -5.113861  Log P -3.248573 
Molar Refractivity 83.2404 cm3 Polarizability 32.723576 Å3
Polar Surface Area 182.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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