9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one

C14H21N4O2+ — CID 176526185

IUPAC9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one
SMILESCCCCCCC([C@H](C)O)[N+]1=C=Nc2c1nc[nH]c2=O
InChIInChI=1S/C14H20N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8,10-11,19H,3-7H2,1-2H3/p+1/t10-,11?/m0/s1
InChIKeyGYJSEVGPFIHROI-VUWPPUDQSA-O
MW277.35 g/mol
LogP1.95
Rot. Bonds7

About 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one

9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one (PubChem CID 176526185) has the molecular formula C14H21N4O2+ and a molecular weight of 277.35 g/mol. Its IUPAC name is 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one
PubChem CID176526185
Molecular FormulaC14H21N4O2+
Molecular Weight277.35 g/mol
Exact Mass277.17
IUPAC Name9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one
SMILESCCCCCCC([C@H](C)O)[N+]1=C=Nc2c1nc[nH]c2=O
InChIInChI=1S/C14H20N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8,10-11,19H,3-7H2,1-2H3/p+1/t10-,11?/m0/s1
InChIKeyGYJSEVGPFIHROI-VUWPPUDQSA-O
XLogP1.95
TPSA81.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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heptane-1,1-diol;hexane-1,1-diol
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nonacosane-1,1-diol
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dodecane-1,1-diol;dihydrochloride
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CID 172691644
CID 172691644
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nonacosane-14,15-diol
CID 91509633
N-(2-hydroxynonan-3-yl)-N-methyl-1H-imidazole-5-carboxamide
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dodecane-1,1-diol;hexanedioic acid
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hexane-1,1-diol;tetradecanedioic acid
CID 175798727

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one?
The IUPAC name of 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one (CID 176526185) is 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one.
What is the SMILES notation for 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one?
The canonical SMILES for 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one is CCCCCCC([C@H](C)O)[N+]1=C=Nc2c1nc[nH]c2=O.
What is the InChIKey of 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one?
The InChIKey is GYJSEVGPFIHROI-VUWPPUDQSA-O. The full InChI is InChI=1S/C14H20N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8,10-11,19H,3-7H2,1-2H3/p+1/t10-,11?/m0/s1.
What are the key properties of 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one?
9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one has a molecular weight of 277.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-hydroxynonan-3-yl]-1H-purin-9-ium-6-one is sourced from PubChem (CID 176526185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).