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

C19H22N4O4S — CID 15817157

IUPAC2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCC)c1=S
InChIInChI=1S/C19H22N4O4S/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)28)20-16(21-17)12-5-7-13(8-6-12)27-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyJHVFLPCAJIBEML-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.21
Rot. Bonds8

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

2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid (PubChem CID 15817157) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
PubChem CID15817157
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCC)c1=S
InChIInChI=1S/C19H22N4O4S/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)28)20-16(21-17)12-5-7-13(8-6-12)27-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyJHVFLPCAJIBEML-UHFFFAOYSA-N
XLogP3.21
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.21
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-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid (CID 15817157) is 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCC)c1=S.
What is the InChIKey of 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
The InChIKey is JHVFLPCAJIBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)28)20-16(21-17)12-5-7-13(8-6-12)27-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25).
What are the key properties of 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid?
2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid has a molecular weight of 402.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 15817157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).