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

C8H9N5O3 — CID 135554438

IUPAC3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid
SMILESNc1nc2ncn(CCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C8H9N5O3/c9-8-11-6-5(7(16)12-8)13(3-10-6)2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,11,12,16)
InChIKeyZGZWMFXNXFNBOT-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.82
Rot. Bonds3

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

3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid (PubChem CID 135554438) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid
PubChem CID135554438
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid
SMILESNc1nc2ncn(CCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C8H9N5O3/c9-8-11-6-5(7(16)12-8)13(3-10-6)2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,11,12,16)
InChIKeyZGZWMFXNXFNBOT-UHFFFAOYSA-N
XLogP-0.82
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid?
The IUPAC name of 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid (CID 135554438) is 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid is Nc1nc2ncn(CCC(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid?
The InChIKey is ZGZWMFXNXFNBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c9-8-11-6-5(7(16)12-8)13(3-10-6)2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,11,12,16).
What are the key properties of 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid?
3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid has a molecular weight of 223.19 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-purin-7-yl)propanoic acid is sourced from PubChem (CID 135554438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).