2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid

C8H9N5O4 — CID 135508007

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid
SMILESNc1nc2c(ncn2COCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)
InChIKeyMICNQLKUSOVNNG-UHFFFAOYSA-N
MW239.19 g/mol
LogP-1.24
Rot. Bonds4

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid (PubChem CID 135508007) has the molecular formula C8H9N5O4 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid
PubChem CID135508007
Molecular FormulaC8H9N5O4
Molecular Weight239.19 g/mol
Exact Mass239.07
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid
SMILESNc1nc2c(ncn2COCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)
InChIKeyMICNQLKUSOVNNG-UHFFFAOYSA-N
XLogP-1.24
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid (CID 135508007) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid is Nc1nc2c(ncn2COCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid?
The InChIKey is MICNQLKUSOVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid has a molecular weight of 239.19 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]acetic acid is sourced from PubChem (CID 135508007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).