1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione

C15H21N5O3 — CID 97085141

IUPAC1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione
SMILESCC(C)N1CCC[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O
InChIInChI=1S/C15H21N5O3/c1-9(2)19-7-5-6-10(13(19)21)20-8-16-12-11(20)14(22)18(4)15(23)17(12)3/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyMVWKDNRJXJPCIB-JTQLQIEISA-N
MW319.37 g/mol
LogP0.01
Rot. Bonds2

About 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione

1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione (PubChem CID 97085141) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione
PubChem CID97085141
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione
SMILESCC(C)N1CCC[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O
InChIInChI=1S/C15H21N5O3/c1-9(2)19-7-5-6-10(13(19)21)20-8-16-12-11(20)14(22)18(4)15(23)17(12)3/h8-10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyMVWKDNRJXJPCIB-JTQLQIEISA-N
XLogP0.01
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione (CID 97085141) is 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione is CC(C)N1CCC[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione?
The InChIKey is MVWKDNRJXJPCIB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N5O3/c1-9(2)19-7-5-6-10(13(19)21)20-8-16-12-11(20)14(22)18(4)15(23)17(12)3/h8-10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione?
1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione has a molecular weight of 319.37 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]purine-2,6-dione is sourced from PubChem (CID 97085141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).