3-[(9-methylpurin-6-yl)amino]propanoic acid

C9H11N5O2 — CID 14161254

IUPAC3-[(9-methylpurin-6-yl)amino]propanoic acid
SMILESCn1cnc2c(NCCC(=O)O)ncnc21
InChIInChI=1S/C9H11N5O2/c1-14-5-13-7-8(10-3-2-6(15)16)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyVFCHZARWRBSHIP-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.25
Rot. Bonds4

About 3-[(9-methylpurin-6-yl)amino]propanoic acid

3-[(9-methylpurin-6-yl)amino]propanoic acid (PubChem CID 14161254) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-[(9-methylpurin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(9-methylpurin-6-yl)amino]propanoic acid
PubChem CID14161254
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name3-[(9-methylpurin-6-yl)amino]propanoic acid
SMILESCn1cnc2c(NCCC(=O)O)ncnc21
InChIInChI=1S/C9H11N5O2/c1-14-5-13-7-8(10-3-2-6(15)16)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyVFCHZARWRBSHIP-UHFFFAOYSA-N
XLogP0.25
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(9-methylpurin-6-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(9-methylpurin-6-yl)propane-1,3-diamine
CID 83833396
N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine
CID 163344769
4-methyl-6-[(1-methylimidazo[4,5-c]pyridin-4-yl)amino]hexanoic acid
CID 103385090
[3-[[(9-methylpurin-6-yl)amino]methyl]phenyl]methanol
CID 154735606
4-ethyl-N-(9-methylpurin-6-yl)benzamide
CID 163496172
2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide
CID 122142081
2-(furan-2-yl)-1-[(9-methylpurin-6-yl)amino]propan-2-ol
CID 139023673
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
9-methyl-N-phenylmethoxypurin-6-amine
CID 14602815
4-[6-(furan-2-ylmethylamino)purin-9-yl]butanoic acid
CID 53237483
N-[2-[(3-methyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]acetamide
CID 7584287
6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
CID 164771340

Frequently Asked Questions

What is the IUPAC name of 3-[(9-methylpurin-6-yl)amino]propanoic acid?
The IUPAC name of 3-[(9-methylpurin-6-yl)amino]propanoic acid (CID 14161254) is 3-[(9-methylpurin-6-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(9-methylpurin-6-yl)amino]propanoic acid?
The canonical SMILES for 3-[(9-methylpurin-6-yl)amino]propanoic acid is Cn1cnc2c(NCCC(=O)O)ncnc21.
What is the InChIKey of 3-[(9-methylpurin-6-yl)amino]propanoic acid?
The InChIKey is VFCHZARWRBSHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-14-5-13-7-8(10-3-2-6(15)16)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H,15,16)(H,10,11,12).
What are the key properties of 3-[(9-methylpurin-6-yl)amino]propanoic acid?
3-[(9-methylpurin-6-yl)amino]propanoic acid has a molecular weight of 221.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methylpurin-6-yl)amino]propanoic acid is sourced from PubChem (CID 14161254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).