1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione

C14H21N5O2 — CID 936621

IUPAC1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
SMILESC[C@H]1CCCCN1Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O2/c1-9-6-4-5-7-19(9)8-10-15-11-12(16-10)17(2)14(21)18(3)13(11)20/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeySPDOOKVSZUQHGN-VIFPVBQESA-N
MW291.35 g/mol
LogP0.33
Rot. Bonds2

About 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione (PubChem CID 936621) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
PubChem CID936621
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
SMILESC[C@H]1CCCCN1Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O2/c1-9-6-4-5-7-19(9)8-10-15-11-12(16-10)17(2)14(21)18(3)13(11)20/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeySPDOOKVSZUQHGN-VIFPVBQESA-N
XLogP0.33
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione (CID 936621) is 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione is C[C@H]1CCCCN1Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione?
The InChIKey is SPDOOKVSZUQHGN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N5O2/c1-9-6-4-5-7-19(9)8-10-15-11-12(16-10)17(2)14(21)18(3)13(11)20/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione has a molecular weight of 291.35 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione is sourced from PubChem (CID 936621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).