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

C23H25FN7O2S+ — CID 123131672

IUPAC8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione
SMILESCC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3cc(F)ccc3s1)C(=O)N2C
InChIInChI=1S/C23H25FN7O2S/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-15(25)12-29)28(2)23(33)31(21(19)32)13-18-26-16-11-14(24)7-8-17(16)34-18/h7-8,11,15,19H,5-6,9-10,12-13,25H2,1-2H3/q+1/t15-,19?/m1/s1
InChIKeyNTOXMEWIIAGLDN-NYRJJRHWSA-N
MW482.57 g/mol
LogP1.42
Rot. Bonds3

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

8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione (PubChem CID 123131672) has the molecular formula C23H25FN7O2S+ and a molecular weight of 482.57 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione
PubChem CID123131672
Molecular FormulaC23H25FN7O2S+
Molecular Weight482.57 g/mol
Exact Mass482.18
IUPAC Name8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione
SMILESCC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3cc(F)ccc3s1)C(=O)N2C
InChIInChI=1S/C23H25FN7O2S/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-15(25)12-29)28(2)23(33)31(21(19)32)13-18-26-16-11-14(24)7-8-17(16)34-18/h7-8,11,15,19H,5-6,9-10,12-13,25H2,1-2H3/q+1/t15-,19?/m1/s1
InChIKeyNTOXMEWIIAGLDN-NYRJJRHWSA-N
XLogP1.42
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione (CID 123131672) is 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione is CC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3cc(F)ccc3s1)C(=O)N2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione?
The InChIKey is NTOXMEWIIAGLDN-NYRJJRHWSA-N. The full InChI is InChI=1S/C23H25FN7O2S/c1-3-4-10-30-19-20(27-22(30)29-9-5-6-15(25)12-29)28(2)23(33)31(21(19)32)13-18-26-16-11-14(24)7-8-17(16)34-18/h7-8,11,15,19H,5-6,9-10,12-13,25H2,1-2H3/q+1/t15-,19?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione has a molecular weight of 482.57 g/mol, XLogP of 1.42, 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]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione is sourced from PubChem (CID 123131672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).