1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol

C18H21N5O2 — CID 20593919

IUPAC1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol
SMILESCCC(O)(C#Cc1nc(N)c2nc(-c3ccc(C)o3)n(C)c2n1)CC
InChIInChI=1S/C18H21N5O2/c1-5-18(24,6-2)10-9-13-20-15(19)14-17(21-13)23(4)16(22-14)12-8-7-11(3)25-12/h7-8,24H,5-6H2,1-4H3,(H2,19,20,21)
InChIKeyFOTKNVWOANLKMU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.42
Rot. Bonds3

About 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol

1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol (PubChem CID 20593919) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol
PubChem CID20593919
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol
SMILESCCC(O)(C#Cc1nc(N)c2nc(-c3ccc(C)o3)n(C)c2n1)CC
InChIInChI=1S/C18H21N5O2/c1-5-18(24,6-2)10-9-13-20-15(19)14-17(21-13)23(4)16(22-14)12-8-7-11(3)25-12/h7-8,24H,5-6H2,1-4H3,(H2,19,20,21)
InChIKeyFOTKNVWOANLKMU-UHFFFAOYSA-N
XLogP2.42
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol?
The IUPAC name of 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol (CID 20593919) is 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol is CCC(O)(C#Cc1nc(N)c2nc(-c3ccc(C)o3)n(C)c2n1)CC.
What is the InChIKey of 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol?
The InChIKey is FOTKNVWOANLKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-5-18(24,6-2)10-9-13-20-15(19)14-17(21-13)23(4)16(22-14)12-8-7-11(3)25-12/h7-8,24H,5-6H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol?
1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol has a molecular weight of 339.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol is sourced from PubChem (CID 20593919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).