9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one

C17H21N5OS — CID 130448323

IUPAC9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one
SMILESCCCc1nc(NCC)c2c(n1)n(Cc1ccccc1)c(=O)n2S
InChIInChI=1S/C17H21N5OS/c1-3-8-13-19-15(18-4-2)14-16(20-13)21(17(23)22(14)24)11-12-9-6-5-7-10-12/h5-7,9-10,24H,3-4,8,11H2,1-2H3,(H,18,19,20)
InChIKeyOHUKMIIDUSQKNI-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.72
Rot. Bonds6

About 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one

9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one (PubChem CID 130448323) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one.

Molecular Properties

Compound Name9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one
PubChem CID130448323
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one
SMILESCCCc1nc(NCC)c2c(n1)n(Cc1ccccc1)c(=O)n2S
InChIInChI=1S/C17H21N5OS/c1-3-8-13-19-15(18-4-2)14-16(20-13)21(17(23)22(14)24)11-12-9-6-5-7-10-12/h5-7,9-10,24H,3-4,8,11H2,1-2H3,(H,18,19,20)
InChIKeyOHUKMIIDUSQKNI-UHFFFAOYSA-N
XLogP2.72
TPSA64.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one?
The IUPAC name of 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one (CID 130448323) is 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one.
What is the SMILES notation for 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one?
The canonical SMILES for 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one is CCCc1nc(NCC)c2c(n1)n(Cc1ccccc1)c(=O)n2S.
What is the InChIKey of 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one?
The InChIKey is OHUKMIIDUSQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-3-8-13-19-15(18-4-2)14-16(20-13)21(17(23)22(14)24)11-12-9-6-5-7-10-12/h5-7,9-10,24H,3-4,8,11H2,1-2H3,(H,18,19,20).
What are the key properties of 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one?
9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one has a molecular weight of 343.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(ethylamino)-2-propyl-7-sulfanylpurin-8-one is sourced from PubChem (CID 130448323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).