3-(6-oxo-1H-purin-9-yl)propanoic acid

C8H8N4O3 — CID 135454002

IUPAC3-(6-oxo-1H-purin-9-yl)propanoic acid
SMILESO=C(O)CCn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C8H8N4O3/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
InChIKeyMKWZIJJOHBDENE-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.41
Rot. Bonds3

About 3-(6-oxo-1H-purin-9-yl)propanoic acid

3-(6-oxo-1H-purin-9-yl)propanoic acid (PubChem CID 135454002) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 3-(6-oxo-1H-purin-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxo-1H-purin-9-yl)propanoic acid
PubChem CID135454002
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name3-(6-oxo-1H-purin-9-yl)propanoic acid
SMILESO=C(O)CCn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C8H8N4O3/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
InChIKeyMKWZIJJOHBDENE-UHFFFAOYSA-N
XLogP-0.41
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
9-ethyl-1H-purin-6-one
CID 135421831
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
CID 136500306
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
CID 155549066
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
CID 172638065
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948
1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride
CID 139887211

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-purin-9-yl)propanoic acid?
The IUPAC name of 3-(6-oxo-1H-purin-9-yl)propanoic acid (CID 135454002) is 3-(6-oxo-1H-purin-9-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxo-1H-purin-9-yl)propanoic acid?
The canonical SMILES for 3-(6-oxo-1H-purin-9-yl)propanoic acid is O=C(O)CCn1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 3-(6-oxo-1H-purin-9-yl)propanoic acid?
The InChIKey is MKWZIJJOHBDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15).
What are the key properties of 3-(6-oxo-1H-purin-9-yl)propanoic acid?
3-(6-oxo-1H-purin-9-yl)propanoic acid has a molecular weight of 208.18 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-purin-9-yl)propanoic acid is sourced from PubChem (CID 135454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).