9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one

C18H28N4O3 — CID 141113283

IUPAC9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one
SMILESCCCCCCCC[C@]1(n2cnc3c(=O)[nH]cnc32)CC[C@@H](CO)O1
InChIInChI=1S/C18H28N4O3/c1-2-3-4-5-6-7-9-18(10-8-14(11-23)25-18)22-13-21-15-16(22)19-12-20-17(15)24/h12-14,23H,2-11H2,1H3,(H,19,20,24)/t14-,18+/m0/s1
InChIKeyGLSSXWSUSPSFJF-KBXCAEBGSA-N
MW348.45 g/mol
LogP2.69
Rot. Bonds9

About 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one

9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one (PubChem CID 141113283) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one
PubChem CID141113283
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one
SMILESCCCCCCCC[C@]1(n2cnc3c(=O)[nH]cnc32)CC[C@@H](CO)O1
InChIInChI=1S/C18H28N4O3/c1-2-3-4-5-6-7-9-18(10-8-14(11-23)25-18)22-13-21-15-16(22)19-12-20-17(15)24/h12-14,23H,2-11H2,1H3,(H,19,20,24)/t14-,18+/m0/s1
InChIKeyGLSSXWSUSPSFJF-KBXCAEBGSA-N
XLogP2.69
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one (CID 141113283) is 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one is CCCCCCCC[C@]1(n2cnc3c(=O)[nH]cnc32)CC[C@@H](CO)O1.
What is the InChIKey of 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is GLSSXWSUSPSFJF-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-2-3-4-5-6-7-9-18(10-8-14(11-23)25-18)22-13-21-15-16(22)19-12-20-17(15)24/h12-14,23H,2-11H2,1H3,(H,19,20,24)/t14-,18+/m0/s1.
What are the key properties of 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one?
9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 348.45 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 141113283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).