3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid

C9H11N5O3 — CID 137158185

IUPAC3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
SMILESCc1nc2c(=O)[nH]c(N)nc2n1CCC(=O)O
InChIInChI=1S/C9H11N5O3/c1-4-11-6-7(12-9(10)13-8(6)17)14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)(H3,10,12,13,17)
InChIKeyZGGRHXXLVDSPCG-UHFFFAOYSA-N
MW237.22 g/mol
LogP-0.52
Rot. Bonds3

About 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid

3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid (PubChem CID 137158185) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
PubChem CID137158185
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
SMILESCc1nc2c(=O)[nH]c(N)nc2n1CCC(=O)O
InChIInChI=1S/C9H11N5O3/c1-4-11-6-7(12-9(10)13-8(6)17)14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)(H3,10,12,13,17)
InChIKeyZGGRHXXLVDSPCG-UHFFFAOYSA-N
XLogP-0.52
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid?
The IUPAC name of 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid (CID 137158185) is 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid is Cc1nc2c(=O)[nH]c(N)nc2n1CCC(=O)O.
What is the InChIKey of 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid?
The InChIKey is ZGGRHXXLVDSPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-4-11-6-7(12-9(10)13-8(6)17)14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)(H3,10,12,13,17).
What are the key properties of 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid?
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid has a molecular weight of 237.22 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid is sourced from PubChem (CID 137158185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).