bis(7H-purin-6-amine);sulfate

C10H10N10O4S-2 — CID 23616791

IUPACbis(7H-purin-6-amine);sulfate
SMILESNc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H5N5.H2O4S/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)/p-2
InChIKeyLQXHSCOPYJCOMD-UHFFFAOYSA-L
MW366.32 g/mol
LogP-1.47
Rot. Bonds

About bis(7H-purin-6-amine);sulfate

bis(7H-purin-6-amine);sulfate (PubChem CID 23616791) has the molecular formula C10H10N10O4S-2 and a molecular weight of 366.32 g/mol. Its IUPAC name is bis(7H-purin-6-amine);sulfate.

Molecular Properties

Compound Namebis(7H-purin-6-amine);sulfate
PubChem CID23616791
Molecular FormulaC10H10N10O4S-2
Molecular Weight366.32 g/mol
Exact Mass366.06
IUPAC Namebis(7H-purin-6-amine);sulfate
SMILESNc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.O=S(=O)([O-])[O-]
InChIInChI=1S/2C5H5N5.H2O4S/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)/p-2
InChIKeyLQXHSCOPYJCOMD-UHFFFAOYSA-L
XLogP-1.47
TPSA241.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
methanol;7H-purin-6-amine
CID 67194832
4-(4-aminophenyl)aniline;7H-purin-6-amine
CID 160907606
sodium;2-hydroxypropanoate;7H-purin-6-amine
CID 175024161
benzamide;7H-purin-6-amine
CID 66705736
methane;2-methyl-1,7-dihydropurin-6-one;7H-purin-6-amine
CID 159357752
octadecanoic acid;7H-purin-6-amine
CID 141436047
7H-purin-6-amine;1,3-selenazole-2-carboxamide
CID 87994034
2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 174836451
ethane;2-methylbutan-1-amine;7H-purin-6-amine
CID 144555996

Frequently Asked Questions

What is the IUPAC name of bis(7H-purin-6-amine);sulfate?
The IUPAC name of bis(7H-purin-6-amine);sulfate (CID 23616791) is bis(7H-purin-6-amine);sulfate.
What is the SMILES notation for bis(7H-purin-6-amine);sulfate?
The canonical SMILES for bis(7H-purin-6-amine);sulfate is Nc1ncnc2nc[nH]c12.Nc1ncnc2nc[nH]c12.O=S(=O)([O-])[O-].
What is the InChIKey of bis(7H-purin-6-amine);sulfate?
The InChIKey is LQXHSCOPYJCOMD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5N5.H2O4S/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)/p-2.
What are the key properties of bis(7H-purin-6-amine);sulfate?
bis(7H-purin-6-amine);sulfate has a molecular weight of 366.32 g/mol, XLogP of -1.47, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7H-purin-6-amine);sulfate is sourced from PubChem (CID 23616791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).