6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine

C12H16N6O2S — CID 16677987

IUPAC6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine
SMILESNc1nc(SCC2CCCCC2[N+](=O)[O-])c2[nH]cnc2n1
InChIInChI=1S/C12H16N6O2S/c13-12-16-10-9(14-6-15-10)11(17-12)21-5-7-3-1-2-4-8(7)18(19)20/h6-8H,1-5H2,(H3,13,14,15,16,17)
InChIKeyNFYXBIDWCPHXGC-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.86
Rot. Bonds4

About 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine

6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine (PubChem CID 16677987) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine
PubChem CID16677987
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine
SMILESNc1nc(SCC2CCCCC2[N+](=O)[O-])c2[nH]cnc2n1
InChIInChI=1S/C12H16N6O2S/c13-12-16-10-9(14-6-15-10)11(17-12)21-5-7-3-1-2-4-8(7)18(19)20/h6-8H,1-5H2,(H3,13,14,15,16,17)
InChIKeyNFYXBIDWCPHXGC-UHFFFAOYSA-N
XLogP1.86
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine?
The IUPAC name of 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine (CID 16677987) is 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine.
What is the SMILES notation for 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine?
The canonical SMILES for 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine is Nc1nc(SCC2CCCCC2[N+](=O)[O-])c2[nH]cnc2n1.
What is the InChIKey of 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine?
The InChIKey is NFYXBIDWCPHXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c13-12-16-10-9(14-6-15-10)11(17-12)21-5-7-3-1-2-4-8(7)18(19)20/h6-8H,1-5H2,(H3,13,14,15,16,17).
What are the key properties of 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine?
6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine has a molecular weight of 308.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-nitrocyclohexyl)methylsulfanyl]-7H-purin-2-amine is sourced from PubChem (CID 16677987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).