9-(4-hydroxybut-2-ynyl)-1H-purin-6-one

C9H8N4O2 — CID 136676253

IUPAC9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CC#CCO
InChIInChI=1S/C9H8N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h5-6,14H,3-4H2,(H,10,11,15)
InChIKeyHBVGGPHRGRUSSU-UHFFFAOYSA-N
MW204.19 g/mol
LogP-0.88
Rot. Bonds1

About 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one

9-(4-hydroxybut-2-ynyl)-1H-purin-6-one (PubChem CID 136676253) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
PubChem CID136676253
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CC#CCO
InChIInChI=1S/C9H8N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h5-6,14H,3-4H2,(H,10,11,15)
InChIKeyHBVGGPHRGRUSSU-UHFFFAOYSA-N
XLogP-0.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
9-ethyl-1H-purin-6-one
CID 135421831
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
9-methylphosphanyl-1H-purin-6-one
CID 168960021
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
CID 155549066
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
CID 136653530
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948
[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid
CID 137258661

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one?
The IUPAC name of 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one (CID 136676253) is 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one.
What is the SMILES notation for 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one?
The canonical SMILES for 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one is O=c1[nH]cnc2c1ncn2CC#CCO.
What is the InChIKey of 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one?
The InChIKey is HBVGGPHRGRUSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h5-6,14H,3-4H2,(H,10,11,15).
What are the key properties of 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one?
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one has a molecular weight of 204.19 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxybut-2-ynyl)-1H-purin-6-one is sourced from PubChem (CID 136676253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).