2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide

C12H16N6O8 — CID 170151722

About 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide

2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide (PubChem CID 170151722) has the molecular formula C12H16N6O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
• PubChem CID: 170151722
• Molecular Formula: C12H16N6O8
• Molecular Weight: 372.29 g/mol
• Exact Mass: 372.10
• IUPAC Name: 2-[2-amino-9-[3,4-dihydroxy-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)C(O)C1O
• InChI: InChI=1S/C12H16N6O8/c13-11-14-8-5(9(23)15-11)17(1-4(20)16-25)12(24)18(8)10-7(22)6(21)3(2-19)26-10/h3,6-7,10,19,21-22,25H,1-2H2,(H,16,20)(H3,13,14,15,23)
• InChIKey: OSPVRGUHJBSNJO-UHFFFAOYSA-N
• XLogP: -4.41
• TPSA: 217.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	372.29
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

The IUPAC name of 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide (CID 170151722) is 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide.

What is the SMILES notation for 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

The canonical SMILES for 2-[2-amino-9-[3,4-dihydroxy-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)C(O)C1O.

What is the InChIKey of 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

The InChIKey is OSPVRGUHJBSNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O8/c13-11-14-8-5(9(23)15-11)17(1-4(20)16-25)12(24)18(8)10-7(22)6(21)3(2-19)26-10/h3,6-7,10,19,21-22,25H,1-2H2,(H,16,20)(H3,13,14,15,23).

What are the key properties of 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide?

2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide has a molecular weight of 372.29 g/mol, XLogP of -4.41, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 170151722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).