9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one

C15H16N4O2S — CID 135483637

IUPAC9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
SMILESO=c1[nH]c(Sc2ccccc2)nc2c1ncn2CCCCO
InChIInChI=1S/C15H16N4O2S/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21)
InChIKeyLBWXYROZKFEXSF-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.04
Rot. Bonds6

About 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one

9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one (PubChem CID 135483637) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
PubChem CID135483637
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
SMILESO=c1[nH]c(Sc2ccccc2)nc2c1ncn2CCCCO
InChIInChI=1S/C15H16N4O2S/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21)
InChIKeyLBWXYROZKFEXSF-UHFFFAOYSA-N
XLogP2.04
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one?
The IUPAC name of 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one (CID 135483637) is 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one.
What is the SMILES notation for 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one?
The canonical SMILES for 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one is O=c1[nH]c(Sc2ccccc2)nc2c1ncn2CCCCO.
What is the InChIKey of 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one?
The InChIKey is LBWXYROZKFEXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21).
What are the key properties of 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one?
9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one has a molecular weight of 316.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one is sourced from PubChem (CID 135483637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).