8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione

C23H26N7O2S+ — CID 123131673

IUPAC8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione
SMILESCC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3ccccc3s1)C(=O)N2C
InChIInChI=1S/C23H26N7O2S/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-15(24)13-28)27(2)23(32)30(21(19)31)14-18-25-16-9-5-6-10-17(16)33-18/h5-6,9-10,15,19H,7-8,11-14,24H2,1-2H3/q+1/t15-,19?/m1/s1
InChIKeyINROQTUGQXCIHF-NYRJJRHWSA-N
MW464.58 g/mol
LogP1.29
Rot. Bonds3

About 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione (PubChem CID 123131673) has the molecular formula C23H26N7O2S+ and a molecular weight of 464.58 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione
PubChem CID123131673
Molecular FormulaC23H26N7O2S+
Molecular Weight464.58 g/mol
Exact Mass464.19
IUPAC Name8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione
SMILESCC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3ccccc3s1)C(=O)N2C
InChIInChI=1S/C23H26N7O2S/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-15(24)13-28)27(2)23(32)30(21(19)31)14-18-25-16-9-5-6-10-17(16)33-18/h5-6,9-10,15,19H,7-8,11-14,24H2,1-2H3/q+1/t15-,19?/m1/s1
InChIKeyINROQTUGQXCIHF-NYRJJRHWSA-N
XLogP1.29
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione (CID 123131673) is 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione is CC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3ccccc3s1)C(=O)N2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione?
The InChIKey is INROQTUGQXCIHF-NYRJJRHWSA-N. The full InChI is InChI=1S/C23H26N7O2S/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-15(24)13-28)27(2)23(32)30(21(19)31)14-18-25-16-9-5-6-10-17(16)33-18/h5-6,9-10,15,19H,7-8,11-14,24H2,1-2H3/q+1/t15-,19?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione has a molecular weight of 464.58 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-7-but-2-ynyl-3-methyl-5H-purine-2,6-dione is sourced from PubChem (CID 123131673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).