2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C10H11FN8O3 — CID 175676719

About 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 175676719) has the molecular formula C10H11FN8O3 and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 175676719
• Molecular Formula: C10H11FN8O3
• Molecular Weight: 310.25 g/mol
• Exact Mass: 310.09
• IUPAC Name: 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: [N-]=[N+]=N[C@@H]1[C@H](F)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C10H11FN8O3/c11-4-3(1-20)22-9(5(4)17-18-13)19-2-14-6-7(19)15-10(12)16-8(6)21/h2-5,9,20H,1H2,(H3,12,15,16,21)/t3-,4-,5-,9+/m1/s1
• InChIKey: UJCZMPKAYHLWDC-NFIRARSSSA-N
• XLogP: -0.39
• TPSA: 167.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.25
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 175676719) is 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=N[C@@H]1[C@H](F)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is UJCZMPKAYHLWDC-NFIRARSSSA-N. The full InChI is InChI=1S/C10H11FN8O3/c11-4-3(1-20)22-9(5(4)17-18-13)19-2-14-6-7(19)15-10(12)16-8(6)21/h2-5,9,20H,1H2,(H3,12,15,16,21)/t3-,4-,5-,9+/m1/s1.

What are the key properties of 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 310.25 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 175676719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).