2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one

C11H17N5OS — CID 135415604

IUPAC2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESCCCCCCn1c(=S)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5OS/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKeyXEPDSEZPFHJLKS-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.94
Rot. Bonds5

About 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one

2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one (PubChem CID 135415604) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one
PubChem CID135415604
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESCCCCCCn1c(=S)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5OS/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKeyXEPDSEZPFHJLKS-UHFFFAOYSA-N
XLogP1.94
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one (CID 135415604) is 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one is CCCCCCn1c(=S)[nH]c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The InChIKey is XEPDSEZPFHJLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17).
What are the key properties of 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one?
2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one has a molecular weight of 267.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one is sourced from PubChem (CID 135415604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).