2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one

C15H16N8O8 — CID 137081231

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 137081231) has the molecular formula C15H16N8O8 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 137081231
• Molecular Formula: C15H16N8O8
• Molecular Weight: 436.34 g/mol
• Exact Mass: 436.11
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C\c3ccc([N+](=O)[O-])o3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C15H16N8O8/c16-14-19-11-8(12(27)20-14)18-15(21-17-3-5-1-2-7(30-5)23(28)29)22(11)13-10(26)9(25)6(4-24)31-13/h1-3,6,9-10,13,24-26H,4H2,(H,18,21)(H3,16,19,20,27)/b17-3-/t6-,9-,10-,13-/m1/s1
• InChIKey: OXGYOIYULNIVTO-OQGKWKKOSA-N
• XLogP: -1.74
• TPSA: 240.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	436.34
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one (CID 137081231) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C\c3ccc([N+](=O)[O-])o3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is OXGYOIYULNIVTO-OQGKWKKOSA-N. The full InChI is InChI=1S/C15H16N8O8/c16-14-19-11-8(12(27)20-14)18-15(21-17-3-5-1-2-7(30-5)23(28)29)22(11)13-10(26)9(25)6(4-24)31-13/h1-3,6,9-10,13,24-26H,4H2,(H,18,21)(H3,16,19,20,27)/b17-3-/t6-,9-,10-,13-/m1/s1.

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

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 436.34 g/mol, XLogP of -1.74, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 137081231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).