[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury

C16H20HgN6O4S+ — CID 135403617

About [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury

[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury (PubChem CID 135403617) has the molecular formula C16H20HgN6O4S+ and a molecular weight of 593.03 g/mol. Its IUPAC name is [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury.

Molecular Properties

• Compound Name: [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury
• PubChem CID: 135403617
• Molecular Formula: C16H20HgN6O4S+
• Molecular Weight: 593.03 g/mol
• Exact Mass: 594.10
• IUPAC Name: [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury
• SMILES: Nc1ccc([Hg])cc1.[H]/[S+]=c1\[nH]c(N)nc2c1ncn2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C10H13N5O4S.C6H6N.Hg/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;7-6-4-2-1-3-5-6;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);2-5H,7H2;/p+1
• InChIKey: JGAZLYOZPUSVQV-UHFFFAOYSA-O
• XLogP: -1.79
• TPSA: 168.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.03
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury?

The IUPAC name of [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury (CID 135403617) is [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury.

What is the SMILES notation for [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury?

The canonical SMILES for [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury is Nc1ccc([Hg])cc1.[H]/[S+]=c1\[nH]c(N)nc2c1ncn2C1OC(CO)C(O)C1O.

What is the InChIKey of [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury?

The InChIKey is JGAZLYOZPUSVQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N5O4S.C6H6N.Hg/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;7-6-4-2-1-3-5-6;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);2-5H,7H2;/p+1.

What are the key properties of [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury?

[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury has a molecular weight of 593.03 g/mol, XLogP of -1.79, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-ylidene]sulfanium;(4-aminophenyl)mercury is sourced from PubChem (CID 135403617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).