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856600-01-6 molecular structure
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7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid

ChemBase ID: 50812
Molecular Formular: C6H8N4O4S
Molecular Mass: 232.21712
Monoisotopic Mass: 232.02662576
SMILES and InChIs

SMILES:
S(=O)(=O)(O)O.c12c(ncnc1N)[nH]cc2
Canonical SMILES:
OS(=O)(=O)O.Nc1ncnc2c1cc[nH]2
InChI:
InChI=1S/C6H6N4.H2O4S/c7-5-4-1-2-8-6(4)10-3-9-5;1-5(2,3)4/h1-3H,(H3,7,8,9,10);(H2,1,2,3,4)
InChIKey:
ZVFLCRGXDSPVKK-UHFFFAOYSA-N

Cite this record

CBID:50812 http://www.chembase.cn/molecule-50812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid
IUPAC Traditional name
7-deazaadenine; sulfuric acid
Synonyms
7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid
7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulfate
7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulfuric acid
1H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate
7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate
4-Amino-7H-pyrrolo[2,3-d]pyrimidine sulphate
CAS Number
856600-01-6
769951-32-8
MDL Number
MFCD09787504
PubChem SID
162055575
PubChem CID
11470294

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.624019  H Acceptors
H Donor LogD (pH = 5.5) -1.3655933 
LogD (pH = 7.4) -0.018034376  Log P 0.28149107 
Molar Refractivity 38.7753 cm3 Polarizability 14.218128 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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