bis(2-methyl-7H-purin-6-amine);sulfuric acid

C12H16N10O4S — CID 118855862

IUPACbis(2-methyl-7H-purin-6-amine);sulfuric acid
SMILESCc1nc(N)c2[nH]cnc2n1.Cc1nc(N)c2[nH]cnc2n1.O=S(=O)(O)O
InChIInChI=1S/2C6H7N5.H2O4S/c2*1-3-10-5(7)4-6(11-3)9-2-8-4;1-5(2,3)4/h2*2H,1H3,(H3,7,8,9,10,11);(H2,1,2,3,4)
InChIKeyYVSFOQOZBNPPFS-UHFFFAOYSA-N
MW396.39 g/mol
LogP-0.17
Rot. Bonds

About bis(2-methyl-7H-purin-6-amine);sulfuric acid

bis(2-methyl-7H-purin-6-amine);sulfuric acid (PubChem CID 118855862) has the molecular formula C12H16N10O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is bis(2-methyl-7H-purin-6-amine);sulfuric acid.

Molecular Properties

Compound Namebis(2-methyl-7H-purin-6-amine);sulfuric acid
PubChem CID118855862
Molecular FormulaC12H16N10O4S
Molecular Weight396.39 g/mol
Exact Mass396.11
IUPAC Namebis(2-methyl-7H-purin-6-amine);sulfuric acid
SMILESCc1nc(N)c2[nH]cnc2n1.Cc1nc(N)c2[nH]cnc2n1.O=S(=O)(O)O
InChIInChI=1S/2C6H7N5.H2O4S/c2*1-3-10-5(7)4-6(11-3)9-2-8-4;1-5(2,3)4/h2*2H,1H3,(H3,7,8,9,10,11);(H2,1,2,3,4)
InChIKeyYVSFOQOZBNPPFS-UHFFFAOYSA-N
XLogP-0.17
TPSA235.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-7H-purin-6-amine);sulfuric acid?
The IUPAC name of bis(2-methyl-7H-purin-6-amine);sulfuric acid (CID 118855862) is bis(2-methyl-7H-purin-6-amine);sulfuric acid.
What is the SMILES notation for bis(2-methyl-7H-purin-6-amine);sulfuric acid?
The canonical SMILES for bis(2-methyl-7H-purin-6-amine);sulfuric acid is Cc1nc(N)c2[nH]cnc2n1.Cc1nc(N)c2[nH]cnc2n1.O=S(=O)(O)O.
What is the InChIKey of bis(2-methyl-7H-purin-6-amine);sulfuric acid?
The InChIKey is YVSFOQOZBNPPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N5.H2O4S/c2*1-3-10-5(7)4-6(11-3)9-2-8-4;1-5(2,3)4/h2*2H,1H3,(H3,7,8,9,10,11);(H2,1,2,3,4).
What are the key properties of bis(2-methyl-7H-purin-6-amine);sulfuric acid?
bis(2-methyl-7H-purin-6-amine);sulfuric acid has a molecular weight of 396.39 g/mol, XLogP of -0.17, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-7H-purin-6-amine);sulfuric acid is sourced from PubChem (CID 118855862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).