[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury

C12H17Hg2N4O5 — CID 5257418

About [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury

[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury (PubChem CID 5257418) has the molecular formula C12H17Hg2N4O5 and a molecular weight of 698.47 g/mol. Its IUPAC name is [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury.

Molecular Properties

• Compound Name: [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
• PubChem CID: 5257418
• Molecular Formula: C12H17Hg2N4O5
• Molecular Weight: 698.47 g/mol
• Exact Mass: 701.06
• IUPAC Name: [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
• SMILES: C[Hg].C[Hg]n1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=O
• InChI: InChI=1S/C10H12N4O5.2CH3.2Hg/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;;;;/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);2*1H3;;/q;;;;+1/p-1
• InChIKey: PIEWLIHVIHVWRD-UHFFFAOYSA-M
• XLogP: -1.32
• TPSA: 122.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.47
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury?

The IUPAC name of [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury (CID 5257418) is [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury.

What is the SMILES notation for [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury?

The canonical SMILES for [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury is C[Hg].C[Hg]n1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=O.

What is the InChIKey of [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury?

The InChIKey is PIEWLIHVIHVWRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N4O5.2CH3.2Hg/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;;;;/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);2*1H3;;/q;;;;+1/p-1.

What are the key properties of [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury?

[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury has a molecular weight of 698.47 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury is sourced from PubChem (CID 5257418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).