2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one

C18H17N5O5 — CID 154717139

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one (PubChem CID 154717139) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
• PubChem CID: 154717139
• Molecular Formula: C18H17N5O5
• Molecular Weight: 383.36 g/mol
• Exact Mass: 383.12
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
• SMILES: Nc1nc2c(nc(C#Cc3ccccc3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C18H17N5O5/c19-18-21-15-12(16(27)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(26)13(25)10(8-24)28-17/h1-5,10,13-14,17,24-26H,8H2,(H3,19,21,22,27)
• InChIKey: SPAJLEIWRUFSPT-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.36
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one (CID 154717139) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one is Nc1nc2c(nc(C#Cc3ccccc3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?

The InChIKey is SPAJLEIWRUFSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c19-18-21-15-12(16(27)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(26)13(25)10(8-24)28-17/h1-5,10,13-14,17,24-26H,8H2,(H3,19,21,22,27).

What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one has a molecular weight of 383.36 g/mol, XLogP of -1.29, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one is sourced from PubChem (CID 154717139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).