2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide

C12H16N6O7 — CID 169281162

About 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide

2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide (PubChem CID 169281162) has the molecular formula C12H16N6O7 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
• PubChem CID: 169281162
• Molecular Formula: C12H16N6O7
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.11
• IUPAC Name: 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
• SMILES: Nc1nc2c(c(=O)[nH]1)n(CC(=O)NO)c(=O)n2C1OC(CO)CC1O
• InChI: InChI=1S/C12H16N6O7/c13-11-14-8-7(9(22)15-11)17(2-6(21)16-24)12(23)18(8)10-5(20)1-4(3-19)25-10/h4-5,10,19-20,24H,1-3H2,(H,16,21)(H3,13,14,15,22)
• InChIKey: DKOBHCXIUIRXFJ-UHFFFAOYSA-N
• XLogP: -3.39
• TPSA: 197.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	356.30
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

The IUPAC name of 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide (CID 169281162) is 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide.

What is the SMILES notation for 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

The canonical SMILES for 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide is Nc1nc2c(c(=O)[nH]1)n(CC(=O)NO)c(=O)n2C1OC(CO)CC1O.

What is the InChIKey of 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

The InChIKey is DKOBHCXIUIRXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O7/c13-11-14-8-7(9(22)15-11)17(2-6(21)16-24)12(23)18(8)10-5(20)1-4(3-19)25-10/h4-5,10,19-20,24H,1-3H2,(H,16,21)(H3,13,14,15,22).

What are the key properties of 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide has a molecular weight of 356.30 g/mol, XLogP of -3.39, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 169281162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).