2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid

C11H13N5O4 — CID 135988429

IUPAC2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
SMILESCC(C)C(=O)c1nc2c(=O)[nH]c(N)nc2n1CC(=O)O
InChIInChI=1S/C11H13N5O4/c1-4(2)7(19)9-13-6-8(16(9)3-5(17)18)14-11(12)15-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,14,15,20)
InChIKeyLUJRJKXWFBACPX-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.37
Rot. Bonds4

About 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid

2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid (PubChem CID 135988429) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
PubChem CID135988429
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
SMILESCC(C)C(=O)c1nc2c(=O)[nH]c(N)nc2n1CC(=O)O
InChIInChI=1S/C11H13N5O4/c1-4(2)7(19)9-13-6-8(16(9)3-5(17)18)14-11(12)15-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,14,15,20)
InChIKeyLUJRJKXWFBACPX-UHFFFAOYSA-N
XLogP-0.37
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-8-ethyl-4,7-dioxo-3H-pteridine-6-carboxylic acid
CID 135436104
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one
CID 137286147
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 139523369
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200
2-amino-8-[(dimethylamino)methyl]-9-propan-2-yl-1H-purin-6-one
CID 137203823
2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
CID 155290817
2-amino-9-propan-2-yl-8-(trifluoromethyl)-1H-purin-6-one
CID 135999907
2-amino-8-hydroxy-6-(hydroxymethyl)-3H-pteridine-4,7-dione
CID 137234569

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid?
The IUPAC name of 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid (CID 135988429) is 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid is CC(C)C(=O)c1nc2c(=O)[nH]c(N)nc2n1CC(=O)O.
What is the InChIKey of 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid?
The InChIKey is LUJRJKXWFBACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-4(2)7(19)9-13-6-8(16(9)3-5(17)18)14-11(12)15-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,14,15,20).
What are the key properties of 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid?
2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid has a molecular weight of 279.26 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid is sourced from PubChem (CID 135988429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).