3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid

C8H9N5O3 — CID 10680590

IUPAC3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid
SMILESO=C(O)CCNc1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
InChIKeyRXGSEDHUXCWOJX-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.47
Rot. Bonds4

About 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid

3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid (PubChem CID 10680590) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid
PubChem CID10680590
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid
SMILESO=C(O)CCNc1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
InChIKeyRXGSEDHUXCWOJX-UHFFFAOYSA-N
XLogP-0.47
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid?
The IUPAC name of 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid (CID 10680590) is 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid?
The canonical SMILES for 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid is O=C(O)CCNc1ncnc2[nH]c(=O)[nH]c12.
What is the InChIKey of 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid?
The InChIKey is RXGSEDHUXCWOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16).
What are the key properties of 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid?
3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid has a molecular weight of 223.19 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid is sourced from PubChem (CID 10680590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).