2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid

C11H15N5O4 — CID 66690475

IUPAC2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid
SMILESCC(C)C(=O)n1c(N)nc2c(c1=O)NCN2CC(=O)O
InChIInChI=1S/C11H15N5O4/c1-5(2)9(19)16-10(20)7-8(14-11(16)12)15(4-13-7)3-6(17)18/h5,13H,3-4H2,1-2H3,(H2,12,14)(H,17,18)
InChIKeyRABVOJGFQZOJGR-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.60
Rot. Bonds3

About 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid

2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid (PubChem CID 66690475) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid
PubChem CID66690475
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid
SMILESCC(C)C(=O)n1c(N)nc2c(c1=O)NCN2CC(=O)O
InChIInChI=1S/C11H15N5O4/c1-5(2)9(19)16-10(20)7-8(14-11(16)12)15(4-13-7)3-6(17)18/h5,13H,3-4H2,1-2H3,(H2,12,14)(H,17,18)
InChIKeyRABVOJGFQZOJGR-UHFFFAOYSA-N
XLogP-0.60
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid?
The IUPAC name of 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid (CID 66690475) is 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid is CC(C)C(=O)n1c(N)nc2c(c1=O)NCN2CC(=O)O.
What is the InChIKey of 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid?
The InChIKey is RABVOJGFQZOJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-5(2)9(19)16-10(20)7-8(14-11(16)12)15(4-13-7)3-6(17)18/h5,13H,3-4H2,1-2H3,(H2,12,14)(H,17,18).
What are the key properties of 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid?
2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid has a molecular weight of 281.27 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid is sourced from PubChem (CID 66690475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).