-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.836856
|
H Acceptors
|
5
|
H Donor
|
3
|
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
|
0
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent