(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid

C20H21FN6O3 — CID 89486080

IUPAC(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid
SMILESCC([C@H](C(=O)O)C(C)(C)C)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIInChI=1S/C20H21FN6O3/c1-10(15(18(28)29)20(2,3)4)27-17-12(24-19(27)30)7-23-16(25-17)13-8-22-14-6-5-11(21)9-26(13)14/h5-10,15H,1-4H3,(H,24,30)(H,28,29)/t10?,15-/m1/s1
InChIKeyXSSUPAFNJGJEFR-GENIYJEYSA-N
MW412.43 g/mol
LogP2.88
Rot. Bonds4

About (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid

(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid (PubChem CID 89486080) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid
PubChem CID89486080
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid
SMILESCC([C@H](C(=O)O)C(C)(C)C)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIInChI=1S/C20H21FN6O3/c1-10(15(18(28)29)20(2,3)4)27-17-12(24-19(27)30)7-23-16(25-17)13-8-22-14-6-5-11(21)9-26(13)14/h5-10,15H,1-4H3,(H,24,30)(H,28,29)/t10?,15-/m1/s1
InChIKeyXSSUPAFNJGJEFR-GENIYJEYSA-N
XLogP2.88
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid (CID 89486080) is (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid is CC([C@H](C(=O)O)C(C)(C)C)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21.
What is the InChIKey of (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid?
The InChIKey is XSSUPAFNJGJEFR-GENIYJEYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-10(15(18(28)29)20(2,3)4)27-17-12(24-19(27)30)7-23-16(25-17)13-8-22-14-6-5-11(21)9-26(13)14/h5-10,15H,1-4H3,(H,24,30)(H,28,29)/t10?,15-/m1/s1.
What are the key properties of (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid?
(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid has a molecular weight of 412.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 89486080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).