2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid

C10H11N3O3S — CID 105354905

IUPAC2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1ncnc2onc(C)c12)C(=O)O
InChIInChI=1S/C10H11N3O3S/c1-3-6(10(14)15)17-9-7-5(2)13-16-8(7)11-4-12-9/h4,6H,3H2,1-2H3,(H,14,15)
InChIKeyKCWYMOXZYPTTIB-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.88
Rot. Bonds4

About 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid

2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105354905) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105354905
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1ncnc2onc(C)c12)C(=O)O
InChIInChI=1S/C10H11N3O3S/c1-3-6(10(14)15)17-9-7-5(2)13-16-8(7)11-4-12-9/h4,6H,3H2,1-2H3,(H,14,15)
InChIKeyKCWYMOXZYPTTIB-UHFFFAOYSA-N
XLogP1.88
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105354905) is 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid is CCC(Sc1ncnc2onc(C)c12)C(=O)O.
What is the InChIKey of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is KCWYMOXZYPTTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-3-6(10(14)15)17-9-7-5(2)13-16-8(7)11-4-12-9/h4,6H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105354905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).