1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione

C19H26N7O2S+ — CID 78343082

IUPAC1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
SMILESCC1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCSc2ncccn2)CC1
InChIInChI=1S/C19H26N7O2S/c1-13-5-9-25(10-6-13)18-22-15-14(16(27)24(3)19(28)23(15)2)26(18)11-12-29-17-20-7-4-8-21-17/h4,7-8,13-14H,5-6,9-12H2,1-3H3/q+1
InChIKeyLCRGETQSLARJGX-UHFFFAOYSA-N
MW416.53 g/mol
LogP0.97
Rot. Bonds4

About 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione

1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione (PubChem CID 78343082) has the molecular formula C19H26N7O2S+ and a molecular weight of 416.53 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
PubChem CID78343082
Molecular FormulaC19H26N7O2S+
Molecular Weight416.53 g/mol
Exact Mass416.19
IUPAC Name1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
SMILESCC1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCSc2ncccn2)CC1
InChIInChI=1S/C19H26N7O2S/c1-13-5-9-25(10-6-13)18-22-15-14(16(27)24(3)19(28)23(15)2)26(18)11-12-29-17-20-7-4-8-21-17/h4,7-8,13-14H,5-6,9-12H2,1-3H3/q+1
InChIKeyLCRGETQSLARJGX-UHFFFAOYSA-N
XLogP0.97
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.97
H-Bond Donors ≤ 50
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 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione (CID 78343082) is 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione is CC1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCSc2ncccn2)CC1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione?
The InChIKey is LCRGETQSLARJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N7O2S/c1-13-5-9-25(10-6-13)18-22-15-14(16(27)24(3)19(28)23(15)2)26(18)11-12-29-17-20-7-4-8-21-17/h4,7-8,13-14H,5-6,9-12H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione?
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione has a molecular weight of 416.53 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione is sourced from PubChem (CID 78343082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).