2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one

C14H21N5OS — CID 135415608

IUPAC2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
SMILESC=CCn1c(=S)n(CCCCCC)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H21N5OS/c1-3-5-6-7-9-19-11-10(12(20)17-13(15)16-11)18(8-4-2)14(19)21/h4H,2-3,5-9H2,1H3,(H3,15,16,17,20)
InChIKeyHGVFRJKYTSAHPN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.60
Rot. Bonds7

About 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one

2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one (PubChem CID 135415608) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
PubChem CID135415608
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
SMILESC=CCn1c(=S)n(CCCCCC)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H21N5OS/c1-3-5-6-7-9-19-11-10(12(20)17-13(15)16-11)18(8-4-2)14(19)21/h4H,2-3,5-9H2,1H3,(H3,15,16,17,20)
InChIKeyHGVFRJKYTSAHPN-UHFFFAOYSA-N
XLogP2.60
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
The IUPAC name of 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one (CID 135415608) is 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
The canonical SMILES for 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one is C=CCn1c(=S)n(CCCCCC)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
The InChIKey is HGVFRJKYTSAHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-3-5-6-7-9-19-11-10(12(20)17-13(15)16-11)18(8-4-2)14(19)21/h4H,2-3,5-9H2,1H3,(H3,15,16,17,20).
What are the key properties of 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one has a molecular weight of 307.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one is sourced from PubChem (CID 135415608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).