3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one

C11H13N5O2S — CID 141192257

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one
SMILESCc1noc(C)c1CN1c2nc[nH]c2C(=O)NC1S
InChIInChI=1S/C11H13N5O2S/c1-5-7(6(2)18-15-5)3-16-9-8(12-4-13-9)10(17)14-11(16)19/h4,11,19H,3H2,1-2H3,(H,12,13)(H,14,17)
InChIKeyADLAJSNIJLIMGQ-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.98
Rot. Bonds2

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one (PubChem CID 141192257) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one
PubChem CID141192257
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one
SMILESCc1noc(C)c1CN1c2nc[nH]c2C(=O)NC1S
InChIInChI=1S/C11H13N5O2S/c1-5-7(6(2)18-15-5)3-16-9-8(12-4-13-9)10(17)14-11(16)19/h4,11,19H,3H2,1-2H3,(H,12,13)(H,14,17)
InChIKeyADLAJSNIJLIMGQ-UHFFFAOYSA-N
XLogP0.98
TPSA87.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one (CID 141192257) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one is Cc1noc(C)c1CN1c2nc[nH]c2C(=O)NC1S.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one?
The InChIKey is ADLAJSNIJLIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-5-7(6(2)18-15-5)3-16-9-8(12-4-13-9)10(17)14-11(16)19/h4,11,19H,3H2,1-2H3,(H,12,13)(H,14,17).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one has a molecular weight of 279.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanyl-2,7-dihydro-1H-purin-6-one is sourced from PubChem (CID 141192257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).