2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one

C11H18N6O2S — CID 135432866

IUPAC2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
SMILES[H]N=S(C)(=O)CCCCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N6O2S/c1-20(13,19)6-4-2-3-5-17-7-14-8-9(17)15-11(12)16-10(8)18/h7,13H,2-6H2,1H3,(H3,12,15,16,18)
InChIKeyJVELUTHVDHRFQF-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.55
Rot. Bonds6

About 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one

2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one (PubChem CID 135432866) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
PubChem CID135432866
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
SMILES[H]N=S(C)(=O)CCCCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N6O2S/c1-20(13,19)6-4-2-3-5-17-7-14-8-9(17)15-11(12)16-10(8)18/h7,13H,2-6H2,1H3,(H3,12,15,16,18)
InChIKeyJVELUTHVDHRFQF-UHFFFAOYSA-N
XLogP0.55
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
CID 136682583
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211637

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one (CID 135432866) is 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one is [H]N=S(C)(=O)CCCCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one?
The InChIKey is JVELUTHVDHRFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-20(13,19)6-4-2-3-5-17-7-14-8-9(17)15-11(12)16-10(8)18/h7,13H,2-6H2,1H3,(H3,12,15,16,18).
What are the key properties of 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one?
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one has a molecular weight of 298.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one is sourced from PubChem (CID 135432866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).