6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one

C11H11N5O2S — CID 71379310

IUPAC6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one
SMILESCc1noc(C)c1CSc1nc(=O)[nH]c2nc[nH]c12
InChIInChI=1S/C11H11N5O2S/c1-5-7(6(2)18-16-5)3-19-10-8-9(13-4-12-8)14-11(17)15-10/h4H,3H2,1-2H3,(H2,12,13,14,15,17)
InChIKeyFPGJXCZLDMVTMT-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.54
Rot. Bonds3

About 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one (PubChem CID 71379310) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one
PubChem CID71379310
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one
SMILESCc1noc(C)c1CSc1nc(=O)[nH]c2nc[nH]c12
InChIInChI=1S/C11H11N5O2S/c1-5-7(6(2)18-16-5)3-19-10-8-9(13-4-12-8)14-11(17)15-10/h4H,3H2,1-2H3,(H2,12,13,14,15,17)
InChIKeyFPGJXCZLDMVTMT-UHFFFAOYSA-N
XLogP1.54
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine
CID 50967935
8-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 18387992
3-[(3,5-Dimethylisoxazol-4-yl)methyl]-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
CID 24855566
4-{[(3,5-Dimethylisoxazol-4-yl)methyl]amino}-1H-imidazole-5-carboxamide
CID 67415024
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7H-purin-6-imine
CID 138740633
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one
CID 141192257
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(1H-imidazol-2-yl)acetamide
CID 60968351
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940243
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 64195342
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64196818
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(1H-imidazol-5-ylmethyl)acetamide
CID 65679512
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
CID 78994153

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one?
The IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one (CID 71379310) is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one?
The canonical SMILES for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one is Cc1noc(C)c1CSc1nc(=O)[nH]c2nc[nH]c12.
What is the InChIKey of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one?
The InChIKey is FPGJXCZLDMVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-5-7(6(2)18-16-5)3-19-10-8-9(13-4-12-8)14-11(17)15-10/h4H,3H2,1-2H3,(H2,12,13,14,15,17).
What are the key properties of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one?
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one has a molecular weight of 277.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one is sourced from PubChem (CID 71379310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).