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

C15H17N7O6 — CID 137035181

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

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one (PubChem CID 137035181) has the molecular formula C15H17N7O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one
• PubChem CID: 137035181
• Molecular Formula: C15H17N7O6
• Molecular Weight: 391.34 g/mol
• Exact Mass: 391.12
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C\c3ccco3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C15H17N7O6/c16-14-19-11-8(12(26)20-14)18-15(21-17-4-6-2-1-3-27-6)22(11)13-10(25)9(24)7(5-23)28-13/h1-4,7,9-10,13,23-25H,5H2,(H,18,21)(H3,16,19,20,26)/b17-4-
• InChIKey: ZLMZNCQXCUNURA-INGKJJEOSA-N
• XLogP: -1.65
• TPSA: 197.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	391.34
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one (CID 137035181) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C\c3ccco3)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-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one?

The InChIKey is ZLMZNCQXCUNURA-INGKJJEOSA-N. The full InChI is InChI=1S/C15H17N7O6/c16-14-19-11-8(12(26)20-14)18-15(21-17-4-6-2-1-3-27-6)22(11)13-10(25)9(24)7(5-23)28-13/h1-4,7,9-10,13,23-25H,5H2,(H,18,21)(H3,16,19,20,26)/b17-4-.

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

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one has a molecular weight of 391.34 g/mol, XLogP of -1.65, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 137035181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).