1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone

C16H23N4O4+ — CID 170292079

IUPAC1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)C1C(O)C(COC(C)C)OC1[n+]1cn(C)c2cncnc21
InChIInChI=1S/C16H23N4O4/c1-9(2)23-6-12-14(22)13(10(3)21)16(24-12)20-8-19(4)11-5-17-7-18-15(11)20/h5,7-9,12-14,16,22H,6H2,1-4H3/q+1
InChIKeyQJBRSGUVAXUPQV-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.14
Rot. Bonds5

About 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone

1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone (PubChem CID 170292079) has the molecular formula C16H23N4O4+ and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone
PubChem CID170292079
Molecular FormulaC16H23N4O4+
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Name1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)C1C(O)C(COC(C)C)OC1[n+]1cn(C)c2cncnc21
InChIInChI=1S/C16H23N4O4/c1-9(2)23-6-12-14(22)13(10(3)21)16(24-12)20-8-19(4)11-5-17-7-18-15(11)20/h5,7-9,12-14,16,22H,6H2,1-4H3/q+1
InChIKeyQJBRSGUVAXUPQV-UHFFFAOYSA-N
XLogP0.14
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone (CID 170292079) is 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone is CC(=O)C1C(O)C(COC(C)C)OC1[n+]1cn(C)c2cncnc21.
What is the InChIKey of 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone?
The InChIKey is QJBRSGUVAXUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O4/c1-9(2)23-6-12-14(22)13(10(3)21)16(24-12)20-8-19(4)11-5-17-7-18-15(11)20/h5,7-9,12-14,16,22H,6H2,1-4H3/q+1.
What are the key properties of 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone?
1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone has a molecular weight of 335.38 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 170292079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).