8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

C14H17N5O2S — CID 18387992

IUPAC8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(-c3c(C)noc3C)nc21
InChIInChI=1S/C14H17N5O2S/c1-5-6-19-12-10(13(22-4)17-14(19)20)15-11(16-12)9-7(2)18-21-8(9)3/h5-6H2,1-4H3,(H,15,16)
InChIKeyHLWPYFGBSIHXEY-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.52
Rot. Bonds4

About 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 18387992) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID18387992
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(-c3c(C)noc3C)nc21
InChIInChI=1S/C14H17N5O2S/c1-5-6-19-12-10(13(22-4)17-14(19)20)15-11(16-12)9-7(2)18-21-8(9)3/h5-6H2,1-4H3,(H,15,16)
InChIKeyHLWPYFGBSIHXEY-UHFFFAOYSA-N
XLogP2.52
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 18387992) is 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(-c3c(C)noc3C)nc21.
What is the InChIKey of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is HLWPYFGBSIHXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-5-6-19-12-10(13(22-4)17-14(19)20)15-11(16-12)9-7(2)18-21-8(9)3/h5-6H2,1-4H3,(H,15,16).
What are the key properties of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 319.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 18387992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).