4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid

C11H15N5O3 — CID 22063219

IUPAC4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid
SMILESCC(C)CC(Nc1ncnc2[nH]c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C11H15N5O3/c1-5(2)3-6(10(17)18)14-8-7-9(13-4-12-8)16-11(19)15-7/h4-6H,3H2,1-2H3,(H,17,18)(H3,12,13,14,15,16,19)
InChIKeyURXGFZOAYNUVLY-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.56
Rot. Bonds5

About 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid

4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid (PubChem CID 22063219) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid
PubChem CID22063219
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid
SMILESCC(C)CC(Nc1ncnc2[nH]c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C11H15N5O3/c1-5(2)3-6(10(17)18)14-8-7-9(13-4-12-8)16-11(19)15-7/h4-6H,3H2,1-2H3,(H,17,18)(H3,12,13,14,15,16,19)
InChIKeyURXGFZOAYNUVLY-UHFFFAOYSA-N
XLogP0.56
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 122049116
4-methyl-2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122062465
(2S)-4-methyl-2-[(6-methylpyrimidin-4-yl)amino]pentanoic acid
CID 122050185
(2R)-4-methyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]pentanoic acid
CID 122049144
4-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 3151032
(2S)-4-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122050233
2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-4-methylpentanoic acid
CID 62939618
(2S)-4-methyl-2-[(6-propan-2-yloxypyrimidin-4-yl)amino]pentanoic acid
CID 122050022
(2S)-4-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]pentanoic acid
CID 137098064
(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122050028
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
(2R)-4-methyl-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]pentanoic acid
CID 120964190

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid (CID 22063219) is 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid is CC(C)CC(Nc1ncnc2[nH]c(=O)[nH]c12)C(=O)O.
What is the InChIKey of 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid?
The InChIKey is URXGFZOAYNUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-5(2)3-6(10(17)18)14-8-7-9(13-4-12-8)16-11(19)15-7/h4-6H,3H2,1-2H3,(H,17,18)(H3,12,13,14,15,16,19).
What are the key properties of 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid?
4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid is sourced from PubChem (CID 22063219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).