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7280-83-3 molecular structure
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7H-purine-2,6-diamine sulfuric acid dihydrate

ChemBase ID: 108583
Molecular Formular: C5H12N6O6S
Molecular Mass: 284.25038
Monoisotopic Mass: 284.05390313
SMILES and InChIs

SMILES:
O.O.OS(=O)(=O)O.Nc1nc(N)c2[nH]cnc2n1
Canonical SMILES:
OS(=O)(=O)O.Nc1nc(N)c2c(n1)nc[nH]2.O.O
InChI:
InChI=1S/C5H6N6.H2O4S.2H2O/c6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4;;/h1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4);2*1H2
InChIKey:
MVWAMOIPHRXJMU-UHFFFAOYSA-N

Cite this record

CBID:108583 http://www.chembase.cn/molecule-108583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7H-purine-2,6-diamine sulfuric acid dihydrate
IUPAC Traditional name
2,6-diaminopurine sulfuric acid dihydrate
Synonyms
2,6-DIAMINOPURINE SULFATE
CAS Number
7280-83-3
PubChem SID
162094601
PubChem CID
24884297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207940 external link Add to cart Please log in.
Data Source Data ID
PubChem 24884297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.836856  H Acceptors
H Donor LogD (pH = 5.5) -0.98659235 
LogD (pH = 7.4) -0.7281911  Log P -0.72361016 
Molar Refractivity 42.8659 cm3 Polarizability 14.515074 Å3
Polar Surface Area 106.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207940 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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