About N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide (PubChem CID 122513023) has the molecular formula C20H18N6O4S2
and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide.
Molecular Properties
| Compound Name | N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide |
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| PubChem CID | 122513023 |
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| Molecular Formula | C20H18N6O4S2 |
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| Molecular Weight | 470.54 g/mol |
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| Exact Mass | 470.08 |
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| IUPAC Name | N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide |
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| SMILES | C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(=O)(=O)C1=CC1)OCO2 |
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| InChI | InChI=1S/C20H18N6O4S2/c1-2-12-8-14-15(30-11-29-14)9-16(12)31-20-25-17-18(21)22-10-23-19(17)26(20)7-3-6-24-32(27,28)13-4-5-13/h1,4,8-10,24H,3,5-7,11H2,(H2,21,22,23) |
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| InChIKey | XLAZXHGRAICBEX-UHFFFAOYSA-N |
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| XLogP | 1.87 |
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| TPSA | 134.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.54 |
| LogP ≤ 5 | 1.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide?
The IUPAC name of N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide (CID 122513023) is N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide?
The canonical SMILES for N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNS(=O)(=O)C1=CC1)OCO2.
What is the InChIKey of N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide?
The InChIKey is XLAZXHGRAICBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S2/c1-2-12-8-14-15(30-11-29-14)9-16(12)31-20-25-17-18(21)22-10-23-19(17)26(20)7-3-6-24-32(27,28)13-4-5-13/h1,4,8-10,24H,3,5-7,11H2,(H2,21,22,23).
What are the key properties of N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide?
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide has a molecular weight of 470.54 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide is sourced from PubChem (CID 122513023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).