2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid

C10H14N4O3 — CID 123461590

IUPAC2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid
SMILESCC(C(=O)O)n1cnc2c1C(=O)N(C)CN2C
InChIInChI=1S/C10H14N4O3/c1-6(10(16)17)14-4-11-8-7(14)9(15)13(3)5-12(8)2/h4,6H,5H2,1-3H3,(H,16,17)
InChIKeyRCCKVCIYXHVCAT-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.01
Rot. Bonds2

About 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid

2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid (PubChem CID 123461590) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid
PubChem CID123461590
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid
SMILESCC(C(=O)O)n1cnc2c1C(=O)N(C)CN2C
InChIInChI=1S/C10H14N4O3/c1-6(10(16)17)14-4-11-8-7(14)9(15)13(3)5-12(8)2/h4,6H,5H2,1-3H3,(H,16,17)
InChIKeyRCCKVCIYXHVCAT-UHFFFAOYSA-N
XLogP0.01
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid?
The IUPAC name of 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid (CID 123461590) is 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid is CC(C(=O)O)n1cnc2c1C(=O)N(C)CN2C.
What is the InChIKey of 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid?
The InChIKey is RCCKVCIYXHVCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-6(10(16)17)14-4-11-8-7(14)9(15)13(3)5-12(8)2/h4,6H,5H2,1-3H3,(H,16,17).
What are the key properties of 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid?
2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid has a molecular weight of 238.25 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-6-oxo-2H-purin-7-yl)propanoic acid is sourced from PubChem (CID 123461590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).