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

C11H11N5O2S — CID 24855566

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one
SMILESCc1noc(C)c1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C11H11N5O2S/c1-5-7(6(2)18-15-5)3-16-9-8(12-4-13-9)10(17)14-11(16)19/h4H,3H2,1-2H3,(H,12,13)(H,14,17,19)
InChIKeyILPHIXRPMGQFJZ-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.44
Rot. Bonds2

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

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one (PubChem CID 24855566) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one
PubChem CID24855566
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one
SMILESCc1noc(C)c1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C11H11N5O2S/c1-5-7(6(2)18-15-5)3-16-9-8(12-4-13-9)10(17)14-11(16)19/h4H,3H2,1-2H3,(H,12,13)(H,14,17,19)
InChIKeyILPHIXRPMGQFJZ-UHFFFAOYSA-N
XLogP1.44
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-sulfanylidene-7H-purin-6-one?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one (CID 24855566) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one is Cc1noc(C)c1Cn1c(=S)[nH]c(=O)c2[nH]cnc21.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one?
The InChIKey is ILPHIXRPMGQFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-5-7(6(2)18-15-5)3-16-9-8(12-4-13-9)10(17)14-11(16)19/h4H,3H2,1-2H3,(H,12,13)(H,14,17,19).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-sulfanylidene-7H-purin-6-one has a molecular weight of 277.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 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-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 24855566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).