2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid

C15H14N4O4S — CID 91174450

IUPAC2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(C)c1=S
InChIInChI=1S/C15H14N4O4S/c1-18-13-11(14(22)19(2)15(18)24)16-12(17-13)8-3-5-9(6-4-8)23-7-10(20)21/h3-6H,7H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyACMOGWYUOVISMV-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.46
Rot. Bonds4

About 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid

2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid (PubChem CID 91174450) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
PubChem CID91174450
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(C)c1=S
InChIInChI=1S/C15H14N4O4S/c1-18-13-11(14(22)19(2)15(18)24)16-12(17-13)8-3-5-9(6-4-8)23-7-10(20)21/h3-6H,7H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyACMOGWYUOVISMV-UHFFFAOYSA-N
XLogP1.46
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid (CID 91174450) is 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid is Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(C)c1=S.
What is the InChIKey of 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
The InChIKey is ACMOGWYUOVISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-18-13-11(14(22)19(2)15(18)24)16-12(17-13)8-3-5-9(6-4-8)23-7-10(20)21/h3-6H,7H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid has a molecular weight of 346.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 91174450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).