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

C24H30N7O2S+ — CID 118796698

IUPAC8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
SMILESCC(C)=CCN1/C(=[N+]2/CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3ccccc3s1)C(=O)N2C
InChIInChI=1S/C24H30N7O2S/c1-15(2)10-12-30-20-21(27-23(30)29-11-6-7-16(25)13-29)28(3)24(33)31(22(20)32)14-19-26-17-8-4-5-9-18(17)34-19/h4-5,8-10,16,20H,6-7,11-14,25H2,1-3H3/q+1/t16-,20?/m1/s1
InChIKeyHQKYEHXUQXSBPD-QRIPLOBPSA-N
MW480.62 g/mol
LogP2.23
Rot. Bonds4

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

8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione (PubChem CID 118796698) has the molecular formula C24H30N7O2S+ and a molecular weight of 480.62 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
PubChem CID118796698
Molecular FormulaC24H30N7O2S+
Molecular Weight480.62 g/mol
Exact Mass480.22
IUPAC Name8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
SMILESCC(C)=CCN1/C(=[N+]2/CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1nc3ccccc3s1)C(=O)N2C
InChIInChI=1S/C24H30N7O2S/c1-15(2)10-12-30-20-21(27-23(30)29-11-6-7-16(25)13-29)28(3)24(33)31(22(20)32)14-19-26-17-8-4-5-9-18(17)34-19/h4-5,8-10,16,20H,6-7,11-14,25H2,1-3H3/q+1/t16-,20?/m1/s1
InChIKeyHQKYEHXUQXSBPD-QRIPLOBPSA-N
XLogP2.23
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione (CID 118796698) is 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-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)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione is CC(C)=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)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione?
The InChIKey is HQKYEHXUQXSBPD-QRIPLOBPSA-N. The full InChI is InChI=1S/C24H30N7O2S/c1-15(2)10-12-30-20-21(27-23(30)29-11-6-7-16(25)13-29)28(3)24(33)31(22(20)32)14-19-26-17-8-4-5-9-18(17)34-19/h4-5,8-10,16,20H,6-7,11-14,25H2,1-3H3/q+1/t16-,20?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione has a molecular weight of 480.62 g/mol, XLogP of 2.23, 4 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)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione is sourced from PubChem (CID 118796698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).