4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol

C14H13N5O2 — CID 20593947

IUPAC4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol
SMILESCn1c(-c2ccco2)nc2c(N)nc(C#CCCO)nc21
InChIInChI=1S/C14H13N5O2/c1-19-13(9-5-4-8-21-9)18-11-12(15)16-10(17-14(11)19)6-2-3-7-20/h4-5,8,20H,3,7H2,1H3,(H2,15,16,17)
InChIKeyLSFIGVUXOKTGKK-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.94
Rot. Bonds2

About 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol

4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol (PubChem CID 20593947) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol
PubChem CID20593947
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol
SMILESCn1c(-c2ccco2)nc2c(N)nc(C#CCCO)nc21
InChIInChI=1S/C14H13N5O2/c1-19-13(9-5-4-8-21-9)18-11-12(15)16-10(17-14(11)19)6-2-3-7-20/h4-5,8,20H,3,7H2,1H3,(H2,15,16,17)
InChIKeyLSFIGVUXOKTGKK-UHFFFAOYSA-N
XLogP0.94
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol
CID 169004419
8-(furan-2-yl)-2-hex-1-ynyl-9-(2-methoxyethyl)purin-6-amine
CID 169004672
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
CID 22133893
1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol
CID 20593919
2-dec-1-ynyl-8-(furan-2-yl)-7H-purin-6-amine
CID 169004627
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
CID 22133960
9-(2-ethoxyethyl)-2-hex-1-ynyl-8-thiophen-2-ylpurin-6-amine
CID 169004389
8-(furan-2-yl)-1,3,9-trimethylpurine-2,6-dione
CID 102432253
(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
CID 169004616
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol (CID 20593947) is 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol is Cn1c(-c2ccco2)nc2c(N)nc(C#CCCO)nc21.
What is the InChIKey of 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol?
The InChIKey is LSFIGVUXOKTGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-19-13(9-5-4-8-21-9)18-11-12(15)16-10(17-14(11)19)6-2-3-7-20/h4-5,8,20H,3,7H2,1H3,(H2,15,16,17).
What are the key properties of 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol?
4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol has a molecular weight of 283.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 20593947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).