2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one

C₁₄H₁₇N₅O₅S — CID 163519297

About 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 163519297) has the molecular formula C₁₄H₁₇N₅O₅S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 163519297
• Molecular Formula: C₁₄H₁₇N₅O₅S
• Molecular Weight: 367.39 g/mol
• Exact Mass: 367.10
• IUPAC Name: 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one
• SMILES: C#CCCOC1C(OS)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C14H17N5O5S/c1-2-3-4-22-10-9(24-25)7(5-20)23-13(10)19-6-16-8-11(19)17-14(15)18-12(8)21/h1,6-7,9-10,13,20,25H,3-5H2,(H3,15,17,18,21)/t7-,9?,10?,13-/m1/s1
• InChIKey: DJJOCLUYGKMCMC-QQNFCMCUSA-N
• XLogP: -0.77
• TPSA: 137.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.39
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one (CID 163519297) is 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one is C#CCCOC1C(OS)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is DJJOCLUYGKMCMC-QQNFCMCUSA-N. The full InChI is InChI=1S/C14H17N5O5S/c1-2-3-4-22-10-9(24-25)7(5-20)23-13(10)19-6-16-8-11(19)17-14(15)18-12(8)21/h1,6-7,9-10,13,20,25H,3-5H2,(H3,15,17,18,21)/t7-,9?,10?,13-/m1/s1.

What are the key properties of 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 367.39 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 163519297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163519297 — identifiers, structure, computed properties (public domain)

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