7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C15H24N5O3+ — CID 156907868

IUPAC7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CCC[C@H]2NCCC[C@@H]2O)N(C)C1=O
InChIInChI=1S/C15H24N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(9-17-13)8-4-5-10-11(21)6-3-7-16-10/h9-12,16,21H,3-8H2,1-2H3/q+1/t10-,11+,12?/m1/s1
InChIKeyQLGRNMLOWQGHTI-UBNQGINQSA-N
MW322.39 g/mol
LogP-0.78
Rot. Bonds4

About 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 156907868) has the molecular formula C15H24N5O3+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID156907868
Molecular FormulaC15H24N5O3+
Molecular Weight322.39 g/mol
Exact Mass322.19
IUPAC Name7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CCC[C@H]2NCCC[C@@H]2O)N(C)C1=O
InChIInChI=1S/C15H24N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(9-17-13)8-4-5-10-11(21)6-3-7-16-10/h9-12,16,21H,3-8H2,1-2H3/q+1/t10-,11+,12?/m1/s1
InChIKeyQLGRNMLOWQGHTI-UBNQGINQSA-N
XLogP-0.78
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 156907868) is 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CCC[C@H]2NCCC[C@@H]2O)N(C)C1=O.
What is the InChIKey of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is QLGRNMLOWQGHTI-UBNQGINQSA-N. The full InChI is InChI=1S/C15H24N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(9-17-13)8-4-5-10-11(21)6-3-7-16-10/h9-12,16,21H,3-8H2,1-2H3/q+1/t10-,11+,12?/m1/s1.
What are the key properties of 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 322.39 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156907868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).