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

C17H18N8O7 — CID 137283878

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

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 137283878) has the molecular formula C17H18N8O7 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 137283878
• Molecular Formula: C17H18N8O7
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.13
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C17H18N8O7/c18-16-21-13-10(14(29)22-16)20-17(24(13)15-12(28)11(27)9(6-26)32-15)23-19-5-7-2-1-3-8(4-7)25(30)31/h1-5,9,11-12,15,26-28H,6H2,(H,20,23)(H3,18,21,22,29)/b19-5+
• InChIKey: CDZOFNXZEFGZRU-PTXOJBNSSA-N
• XLogP: -1.33
• TPSA: 227.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one (CID 137283878) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)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-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The InChIKey is CDZOFNXZEFGZRU-PTXOJBNSSA-N. The full InChI is InChI=1S/C17H18N8O7/c18-16-21-13-10(14(29)22-16)20-17(24(13)15-12(28)11(27)9(6-26)32-15)23-19-5-7-2-1-3-8(4-7)25(30)31/h1-5,9,11-12,15,26-28H,6H2,(H,20,23)(H3,18,21,22,29)/b19-5+.

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

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 446.38 g/mol, XLogP of -1.33, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 137283878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).